CID 21100237

845616-02-6

Structural Information

Molecular Formula
C11H14O5S
SMILES
CC(C)OC1=C(C=C(C=C1)S(=O)(=O)C)C(=O)O
InChI
InChI=1S/C11H14O5S/c1-7(2)16-10-5-4-8(17(3,14)15)6-9(10)11(12)13/h4-7H,1-3H3,(H,12,13)
InChIKey
NWXBHCBBFZOTOQ-UHFFFAOYSA-N
Compound name
5-methylsulfonyl-2-propan-2-yloxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

163
Patents

258.05618 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.063456 152.5
[M+Na]+ 281.045398 160.3
[M-H]- 257.048904 155.3
[M+NH4]+ 276.090003 169.2
[M+K]+ 297.019338 158.4
[M+H-H2O]+ 241.053440 147.0
[M+HCOO]- 303.054381 167.6
[M+CH3COO]- 317.070031 190.8
[M+Na-2H]- 279.030846 153.7
[M]+ 258.05563142 157.5
[M]- 258.05672858 157.5
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