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

74
Patents

262.00665 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.013926 149.3
[M+Na]+ 284.995868 158.5
[M-H]- 260.999374 152.6
[M+NH4]+ 280.040473 166.9
[M+K]+ 300.969808 154.4
[M+H-H2O]+ 245.003910 145.4
[M+HCOO]- 307.004851 160.1
[M+CH3COO]- 321.020501 189.4
[M+Na-2H]- 282.981316 150.7
[M]+ 262.00610142 154.6
[M]- 262.00719858 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