CID 292589

2-methylbenzenesulfonyl fluoride

Structural Information

Molecular Formula
C7H7FO2S
SMILES
CC1=CC=CC=C1S(=O)(=O)F
InChI
InChI=1S/C7H7FO2S/c1-6-4-2-3-5-7(6)11(8,9)10/h2-5H,1H3
InChIKey
SAERAINFZWAKGQ-UHFFFAOYSA-N
Compound name
2-methylbenzenesulfonyl fluoride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

355
Patents

174.01508 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.022356 129.2
[M+Na]+ 197.004298 139.4
[M-H]- 173.007804 132.5
[M+NH4]+ 192.048903 150.3
[M+K]+ 212.978238 136.8
[M+H-H2O]+ 157.012340 123.5
[M+HCOO]- 219.013281 147.4
[M+CH3COO]- 233.028931 175.7
[M+Na-2H]- 194.989746 134.5
[M]+ 174.01453142 130.8
[M]- 174.01562858 130.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe