CID 3021095

Ns00064976

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

233
Patents

205.98044 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.987716 135.5
[M+Na]+ 228.969658 146.6
[M-H]- 204.973164 139.2
[M+NH4]+ 224.014263 155.7
[M+K]+ 244.943598 142.2
[M+H-H2O]+ 188.977700 132.1
[M+HCOO]- 250.978641 148.9
[M+CH3COO]- 264.994291 177.4
[M+Na-2H]- 226.955106 140.1
[M]+ 205.97989142 140.0
[M]- 205.98098858 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