CID 21542330

3-chloro-5-sulfanylbenzoic acid

Structural Information

Molecular Formula
C7H5ClO2S
SMILES
C1=C(C=C(C=C1S)Cl)C(=O)O
InChI
InChI=1S/C7H5ClO2S/c8-5-1-4(7(9)10)2-6(11)3-5/h1-3,11H,(H,9,10)
InChIKey
CJQLUVQZOYJZQX-UHFFFAOYSA-N
Compound name
3-chloro-5-sulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

187.96988 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.97716 131.2
[M+Na]+ 210.95910 141.5
[M-H]- 186.96260 134.7
[M+NH4]+ 206.00370 152.1
[M+K]+ 226.93304 137.3
[M+H-H2O]+ 170.96714 127.6
[M+HCOO]- 232.96808 144.7
[M+CH3COO]- 246.98373 176.6
[M+Na-2H]- 208.94455 133.9
[M]+ 187.96933 134.9
[M]- 187.97043 134.9
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

patents stripe