CID 12572244

4-[(4-nitrophenyl)sulfanyl]benzoic acid

Structural Information

Molecular Formula
C13H9NO4S
SMILES
C1=CC(=CC=C1C(=O)O)SC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C13H9NO4S/c15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18/h1-8H,(H,15,16)
InChIKey
RSACONFHXJUVSZ-UHFFFAOYSA-N
Compound name
4-(4-nitrophenyl)sulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.02524 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.03252 157.2
[M+Na]+ 298.01446 163.5
[M-H]- 274.01796 162.9
[M+NH4]+ 293.05906 171.7
[M+K]+ 313.98840 155.2
[M+H-H2O]+ 258.02250 154.4
[M+HCOO]- 320.02344 175.7
[M+CH3COO]- 334.03909 187.7
[M+Na-2H]- 295.99991 161.3
[M]+ 275.02469 156.8
[M]- 275.02579 156.8
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.