CID 75433937

3-[(4-chlorophenyl)sulfanyl]-4-nitrobenzoic acid

Structural Information

Molecular Formula
C13H8ClNO4S
SMILES
C1=CC(=CC=C1SC2=C(C=CC(=C2)C(=O)O)[N+](=O)[O-])Cl
InChI
InChI=1S/C13H8ClNO4S/c14-9-2-4-10(5-3-9)20-12-7-8(13(16)17)1-6-11(12)15(18)19/h1-7H,(H,16,17)
InChIKey
ZMCLVNODVNQGAA-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)sulfanyl-4-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.98627 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.99355 162.7
[M+Na]+ 331.97549 170.1
[M-H]- 307.97899 168.5
[M+NH4]+ 327.02009 177.0
[M+K]+ 347.94943 160.6
[M+H-H2O]+ 291.98353 161.3
[M+HCOO]- 353.98447 176.7
[M+CH3COO]- 368.00012 192.6
[M+Na-2H]- 329.96094 165.8
[M]+ 308.98572 164.9
[M]- 308.98682 164.9
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.