CID 407396

4-chloro-3-methylbenzenesulfonic acid

Structural Information

Molecular Formula
C7H7ClO3S
SMILES
CC1=C(C=CC(=C1)S(=O)(=O)O)Cl
InChI
InChI=1S/C7H7ClO3S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-4H,1H3,(H,9,10,11)
InChIKey
HKCFHDMLRDLQSN-UHFFFAOYSA-N
Compound name
4-chloro-3-methylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

140
Patents

205.98044 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.98772 135.5
[M+Na]+ 228.96966 146.6
[M-H]- 204.97316 139.2
[M+NH4]+ 224.01426 155.7
[M+K]+ 244.94360 142.2
[M+H-H2O]+ 188.97770 132.1
[M+HCOO]- 250.97864 148.9
[M+CH3COO]- 264.99429 177.4
[M+Na-2H]- 226.95511 140.1
[M]+ 205.97989 140.0
[M]- 205.98099 140.0
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