CID 71757268

5-chloro-3-(chlorosulfonyl)-2-methylbenzoic acid

Structural Information

Molecular Formula
C8H6Cl2O4S
SMILES
CC1=C(C=C(C=C1S(=O)(=O)Cl)Cl)C(=O)O
InChI
InChI=1S/C8H6Cl2O4S/c1-4-6(8(11)12)2-5(9)3-7(4)15(10,13)14/h2-3H,1H3,(H,11,12)
InChIKey
GMDYJDXVZIMUFO-UHFFFAOYSA-N
Compound name
5-chloro-3-chlorosulfonyl-2-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

267.93637 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.94365 145.0
[M+Na]+ 290.92559 156.4
[M-H]- 266.92909 148.6
[M+NH4]+ 285.97019 163.2
[M+K]+ 306.89953 151.1
[M+H-H2O]+ 250.93363 142.7
[M+HCOO]- 312.93457 152.6
[M+CH3COO]- 326.95022 188.5
[M+Na-2H]- 288.91104 147.3
[M]+ 267.93582 151.5
[M]- 267.93692 151.5
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