PubChemLite - 75776-08-8 (C23H27ClN2O5S)

Structural Information

Molecular Formula

SMILES

COC1=C(C(=C2C(=C1)CCC(C3=CC(=O)C(=CC=C32)SC)NC(=O)NCCCl)OC)OC

InChI

InChI=1S/C23H27ClN2O5S/c1-29-18-11-13-5-7-16(26-23(28)25-10-9-24)15-12-17(27)19(32-4)8-6-14(15)20(13)22(31-3)21(18)30-2/h6,8,11-12,16H,5,7,9-10H2,1-4H3,(H2,25,26,28)

InChIKey

JAWNITNZPHEEQL-UHFFFAOYSA-N

Compound name

1-(2-chloroethyl)-3-(1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)urea

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]+	479.14021	212.6
[M+Na]+	501.12215	219.8
[M-H]-	477.12565	219.9
[M+NH4]+	496.16675	222.7
[M+K]+	517.09609	223.3
[M+H-H2O]+	461.13019	208.2
[M+HCOO]-	523.13113	222.3
[M+CH3COO]-	537.14678	241.0
[M+Na-2H]-	499.10760	211.4
[M]+	478.13238	216.9
[M]-	478.13348	216.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.14021

212.6

[M+Na]+

501.12215

219.8

[M-H]-

477.12565

219.9

[M+NH4]+

496.16675

222.7

[M+K]+

517.09609

223.3

[M+H-H2O]+

461.13019

208.2

[M+HCOO]-

523.13113

222.3

[M+CH3COO]-

537.14678

241.0

[M+Na-2H]-

499.10760

211.4

[M]+

478.13238

216.9

[M]-

478.13348

216.9

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

75776-08-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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