CID 364612

Nsc631140

Structural Information

Molecular Formula
C11H9N3O4S
SMILES
CN1C=NC(=C1SC2=CC=CC=C2C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C11H9N3O4S/c1-13-6-12-9(14(17)18)10(13)19-8-5-3-2-4-7(8)11(15)16/h2-6H,1H3,(H,15,16)
InChIKey
ISCZHKSKRHZFIV-UHFFFAOYSA-N
Compound name
2-(3-methyl-5-nitroimidazol-4-yl)sulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

1
Patents

279.03137 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.03865 158.0
[M+Na]+ 302.02059 166.0
[M-H]- 278.02409 162.0
[M+NH4]+ 297.06519 172.0
[M+K]+ 317.99453 158.2
[M+H-H2O]+ 262.02863 155.0
[M+HCOO]- 324.02957 175.5
[M+CH3COO]- 338.04522 188.1
[M+Na-2H]- 300.00604 160.8
[M]+ 279.03082 158.8
[M]- 279.03192 158.8
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