CID 43140806

4-methyl-3-(propane-2-sulfonyl)benzoic acid

Structural Information

Molecular Formula
C11H14O4S
SMILES
CC1=C(C=C(C=C1)C(=O)O)S(=O)(=O)C(C)C
InChI
InChI=1S/C11H14O4S/c1-7(2)16(14,15)10-6-9(11(12)13)5-4-8(10)3/h4-7H,1-3H3,(H,12,13)
InChIKey
MSEBEYIGEPFKRN-UHFFFAOYSA-N
Compound name
4-methyl-3-propan-2-ylsulfonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

242.06128 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.068556 149.2
[M+Na]+ 265.050498 157.3
[M-H]- 241.054004 152.1
[M+NH4]+ 260.095103 166.7
[M+K]+ 281.024438 154.8
[M+H-H2O]+ 225.058540 144.0
[M+HCOO]- 287.059481 164.1
[M+CH3COO]- 301.075131 188.7
[M+Na-2H]- 263.035946 150.3
[M]+ 242.06073142 152.8
[M]- 242.06182858 152.8
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