PubChemLite - Ethyl 2-(4-(2-oxo-2h-chromen-4-yloxy)-6-(3-(4-fluorophenyl) ureido)-1,3,5-triazin-2-ylamino)acetate (C23H19FN6O6)

Structural Information

Molecular Formula

SMILES

CCOC(=O)CNC1=NC(=NC(=N1)OC2=CC(=O)OC3=CC=CC=C32)NC(=O)NC4=CC=C(C=C4)F

InChI

InChI=1S/C23H19FN6O6/c1-2-34-19(32)12-25-20-27-21(28-22(33)26-14-9-7-13(24)8-10-14)30-23(29-20)36-17-11-18(31)35-16-6-4-3-5-15(16)17/h3-11H,2,12H2,1H3,(H3,25,26,27,28,29,30,33)

InChIKey

ZTZGHPOJCOZBPN-UHFFFAOYSA-N

Compound name

ethyl 2-[[4-[(4-fluorophenyl)carbamoylamino]-6-(2-oxochromen-4-yl)oxy-1,3,5-triazin-2-yl]amino]acetate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	495.14228	214.0
[M+Na]+	517.12422	220.0
[M-H]-	493.12772	220.5
[M+NH4]+	512.16882	214.6
[M+K]+	533.09816	216.8
[M+H-H2O]+	477.13226	199.4
[M+HCOO]-	539.13320	232.3
[M+CH3COO]-	553.14885	246.3
[M+Na-2H]-	515.10967	219.7
[M]+	494.13445	217.8
[M]-	494.13555	217.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.14228

214.0

[M+Na]+

517.12422

220.0

[M-H]-

493.12772

220.5

[M+NH4]+

512.16882

214.6

[M+K]+

533.09816

216.8

[M+H-H2O]+

477.13226

199.4

[M+HCOO]-

539.13320

232.3

[M+CH3COO]-

553.14885

246.3

[M+Na-2H]-

515.10967

219.7

[M]+

494.13445

217.8

[M]-

494.13555

217.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Ethyl 2-(4-(2-oxo-2h-chromen-4-yloxy)-6-(3-(4-fluorophenyl) ureido)-1,3,5-triazin-2-ylamino)acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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