CID 122236034

5-(fluorosulfonyl)-2,3-dimethylbenzoic acid

Structural Information

Molecular Formula
C9H9FO4S
SMILES
CC1=CC(=CC(=C1C)C(=O)O)S(=O)(=O)F
InChI
InChI=1S/C9H9FO4S/c1-5-3-7(15(10,13)14)4-8(6(5)2)9(11)12/h3-4H,1-2H3,(H,11,12)
InChIKey
RLDRMGRTGZCRLH-UHFFFAOYSA-N
Compound name
5-fluorosulfonyl-2,3-dimethylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.02055 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.02783 142.2
[M+Na]+ 255.00977 152.3
[M-H]- 231.01327 144.4
[M+NH4]+ 250.05437 160.4
[M+K]+ 270.98371 149.3
[M+H-H2O]+ 215.01781 136.5
[M+HCOO]- 277.01875 157.7
[M+CH3COO]- 291.03440 185.7
[M+Na-2H]- 252.99522 144.1
[M]+ 232.02000 145.0
[M]- 232.02110 145.0
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

No patent data available for this compound.