PubChemLite - Chembl391115 (C21H17F2N3O3S)

Structural Information

Molecular Formula

SMILES

CC1=C(N=C(NC1=O)SC/C=C/C2=CC=C(C=C2)[N+](=O)[O-])CC3=C(C=CC=C3F)F

InChI

InChI=1S/C21H17F2N3O3S/c1-13-19(12-16-17(22)5-2-6-18(16)23)24-21(25-20(13)27)30-11-3-4-14-7-9-15(10-8-14)26(28)29/h2-10H,11-12H2,1H3,(H,24,25,27)/b4-3+

InChIKey

DINGQTWOWJBQPP-ONEGZZNKSA-N

Compound name

4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one

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]+	430.10314	197.9
[M+Na]+	452.08508	205.7
[M-H]-	428.08858	201.4
[M+NH4]+	447.12968	203.8
[M+K]+	468.05902	192.0
[M+H-H2O]+	412.09312	189.8
[M+HCOO]-	474.09406	211.0
[M+CH3COO]-	488.10971	218.8
[M+Na-2H]-	450.07053	198.3
[M]+	429.09531	196.1
[M]-	429.09641	196.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

430.10314

197.9

[M+Na]+

452.08508

205.7

[M-H]-

428.08858

201.4

[M+NH4]+

447.12968

203.8

[M+K]+

468.05902

192.0

[M+H-H2O]+

412.09312

189.8

[M+HCOO]-

474.09406

211.0

[M+CH3COO]-

488.10971

218.8

[M+Na-2H]-

450.07053

198.3

[M]+

429.09531

196.1

[M]-

429.09641

196.1

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

Chembl391115

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe