PubChemLite - 7631-61-0 (C21H24N4O3S)

Structural Information

Molecular Formula

SMILES

CC1=NC=C(C(=N1)N)CN(C=O)/C(=C(/CCO)\S/C=C/C(=O)C2=CC=CC=C2)/C

InChI

InChI=1S/C21H24N4O3S/c1-15(25(14-27)13-18-12-23-16(2)24-21(18)22)20(8-10-26)29-11-9-19(28)17-6-4-3-5-7-17/h3-7,9,11-12,14,26H,8,10,13H2,1-2H3,(H2,22,23,24)/b11-9+,20-15-

InChIKey

IYLXFMHBICTCPI-DVGBGDLNSA-N

Compound name

N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(Z)-5-hydroxy-3-[(E)-3-oxo-3-phenylprop-1-enyl]sulfanylpent-2-en-2-yl]formamide

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]+	413.16420	199.4
[M+Na]+	435.14614	202.6
[M-H]-	411.14964	201.9
[M+NH4]+	430.19074	206.0
[M+K]+	451.12008	196.8
[M+H-H2O]+	395.15418	189.1
[M+HCOO]-	457.15512	212.3
[M+CH3COO]-	471.17077	228.8
[M+Na-2H]-	433.13159	196.3
[M]+	412.15637	201.2
[M]-	412.15747	201.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.16420

199.4

[M+Na]+

435.14614

202.6

[M-H]-

411.14964

201.9

[M+NH4]+

430.19074

206.0

[M+K]+

451.12008

196.8

[M+H-H2O]+

395.15418

189.1

[M+HCOO]-

457.15512

212.3

[M+CH3COO]-

471.17077

228.8

[M+Na-2H]-

433.13159

196.3

[M]+

412.15637

201.2

[M]-

412.15747

201.2

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

7631-61-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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