CID 4622178

2,4,6-trimethylbenzenesulfonyl fluoride

Structural Information

Molecular Formula
C9H11FO2S
SMILES
CC1=CC(=C(C(=C1)C)S(=O)(=O)F)C
InChI
InChI=1S/C9H11FO2S/c1-6-4-7(2)9(8(3)5-6)13(10,11)12/h4-5H,1-3H3
InChIKey
TXJKOBLXPGOYOS-UHFFFAOYSA-N
Compound name
2,4,6-trimethylbenzenesulfonyl fluoride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

202.04637 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.05365 136.3
[M+Na]+ 225.03559 147.3
[M-H]- 201.03909 140.0
[M+NH4]+ 220.08019 156.8
[M+K]+ 241.00953 144.3
[M+H-H2O]+ 185.04363 130.6
[M+HCOO]- 247.04457 153.7
[M+CH3COO]- 261.06022 184.1
[M+Na-2H]- 223.02104 139.4
[M]+ 202.04582 139.4
[M]- 202.04692 139.4
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