CID 309510

3-(chlorosulfonyl)-4-(propan-2-yl)benzoic acid

Structural Information

Molecular Formula
C10H11ClO4S
SMILES
CC(C)C1=C(C=C(C=C1)C(=O)O)S(=O)(=O)Cl
InChI
InChI=1S/C10H11ClO4S/c1-6(2)8-4-3-7(10(12)13)5-9(8)16(11,14)15/h3-6H,1-2H3,(H,12,13)
InChIKey
KSRCCOHUNHPILB-UHFFFAOYSA-N
Compound name
3-chlorosulfonyl-4-propan-2-ylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

63
Patents

262.00665 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.01393 149.3
[M+Na]+ 284.99587 158.5
[M-H]- 260.99937 152.6
[M+NH4]+ 280.04047 166.9
[M+K]+ 300.96981 154.4
[M+H-H2O]+ 245.00391 145.4
[M+HCOO]- 307.00485 160.1
[M+CH3COO]- 321.02050 189.4
[M+Na-2H]- 282.98132 150.7
[M]+ 262.00610 154.6
[M]- 262.00720 154.6
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