CID 464587

2(1h)-pyridinone, 4-(1h-benzimidazol-2-ylthio)-5-methyl-3-nitro-

Structural Information

Molecular Formula
C13H10N4O3S
SMILES
CC1=CNC(=O)C(=C1SC2=NC3=CC=CC=C3N2)[N+](=O)[O-]
InChI
InChI=1S/C13H10N4O3S/c1-7-6-14-12(18)10(17(19)20)11(7)21-13-15-8-4-2-3-5-9(8)16-13/h2-6H,1H3,(H,14,18)(H,15,16)
InChIKey
PLMDZCGWTYVBAF-UHFFFAOYSA-N
Compound name
4-(1H-benzimidazol-2-ylsulfanyl)-5-methyl-3-nitro-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

302.04736 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.05464 162.5
[M+Na]+ 325.03658 172.8
[M-H]- 301.04008 165.4
[M+NH4]+ 320.08118 174.9
[M+K]+ 341.01052 161.6
[M+H-H2O]+ 285.04462 159.2
[M+HCOO]- 347.04556 178.6
[M+CH3COO]- 361.06121 190.4
[M+Na-2H]- 323.02203 168.4
[M]+ 302.04681 162.7
[M]- 302.04791 162.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe