CID 13862289

Fluoromethyl 4-methylbenzenesulfonate

Structural Information

Molecular Formula
C8H9FO3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCF
InChI
InChI=1S/C8H9FO3S/c1-7-2-4-8(5-3-7)13(10,11)12-6-9/h2-5H,6H2,1H3
InChIKey
RFCGZPLGJZELOK-UHFFFAOYSA-N
Compound name
fluoromethyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

449
Patents

204.02565 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.03293 137.4
[M+Na]+ 227.01487 147.0
[M-H]- 203.01837 140.5
[M+NH4]+ 222.05947 157.2
[M+K]+ 242.98881 144.6
[M+H-H2O]+ 187.02291 131.2
[M+HCOO]- 249.02385 155.5
[M+CH3COO]- 263.03950 180.7
[M+Na-2H]- 225.00032 142.3
[M]+ 204.02510 140.8
[M]- 204.02620 140.8
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