CID 53423540

3-chloro-5-(chlorosulfonyl)-4-methylbenzoic acid

Structural Information

Molecular Formula
C8H6Cl2O4S
SMILES
CC1=C(C=C(C=C1Cl)C(=O)O)S(=O)(=O)Cl
InChI
InChI=1S/C8H6Cl2O4S/c1-4-6(9)2-5(8(11)12)3-7(4)15(10,13)14/h2-3H,1H3,(H,11,12)
InChIKey
DBDYGJUVUJISSF-UHFFFAOYSA-N
Compound name
3-chloro-5-chlorosulfonyl-4-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
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 153.2
[M+Na]+ 290.92559 165.9
[M+NH4]+ 285.97019 160.3
[M+K]+ 306.89953 159.2
[M-H]- 266.92909 152.7
[M+Na-2H]- 288.91104 157.4
[M]+ 267.93582 155.8
[M]- 267.93692 155.8
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