CID 221242

6285-15-0

Structural Information

Molecular Formula
C12H8N2O4S
SMILES
C1=CC=C(C(=C1)C(=O)O)SC2=NC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C12H8N2O4S/c15-12(16)9-3-1-2-4-10(9)19-11-6-5-8(7-13-11)14(17)18/h1-7H,(H,15,16)
InChIKey
SUSSSASTTWVZSC-UHFFFAOYSA-N
Compound name
2-[(5-nitro-2-pyridinyl)sulfanyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.02048 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.027756 156.0
[M+Na]+ 299.009698 162.7
[M-H]- 275.013204 160.5
[M+NH4]+ 294.054303 169.2
[M+K]+ 314.983638 154.4
[M+H-H2O]+ 259.017740 152.6
[M+HCOO]- 321.018681 173.7
[M+CH3COO]- 335.034331 187.4
[M+Na-2H]- 296.995146 161.0
[M]+ 276.01993142 155.6
[M]- 276.02102858 155.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.