CID 67943

4-fluorobutyl 4-methylbenzenesulfonate

Structural Information

Molecular Formula
C11H15FO3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCCCCF
InChI
InChI=1S/C11H15FO3S/c1-10-4-6-11(7-5-10)16(13,14)15-9-3-2-8-12/h4-7H,2-3,8-9H2,1H3
InChIKey
BMXYJHYTNRYYNY-UHFFFAOYSA-N
Compound name
4-fluorobutyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

246.07259 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.07987 151.1
[M+Na]+ 269.06181 159.4
[M-H]- 245.06531 153.6
[M+NH4]+ 264.10641 169.1
[M+K]+ 285.03575 156.2
[M+H-H2O]+ 229.06985 144.2
[M+HCOO]- 291.07079 168.2
[M+CH3COO]- 305.08644 189.8
[M+Na-2H]- 267.04726 154.5
[M]+ 246.07204 155.5
[M]- 246.07314 155.5
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