CID 150951215

(2,6-difluorophenyl)methyl 4-methylbenzene-1-sulfonate

Structural Information

Molecular Formula
C14H12F2O3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCC2=C(C=CC=C2F)F
InChI
InChI=1S/C14H12F2O3S/c1-10-5-7-11(8-6-10)20(17,18)19-9-12-13(15)3-2-4-14(12)16/h2-8H,9H2,1H3
InChIKey
LKDHAFJXPONGNS-UHFFFAOYSA-N
Compound name
(2,6-difluorophenyl)methyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

298.04752 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.05480 161.2
[M+Na]+ 321.03674 171.4
[M-H]- 297.04024 166.1
[M+NH4]+ 316.08134 177.1
[M+K]+ 337.01068 166.6
[M+H-H2O]+ 281.04478 152.4
[M+HCOO]- 343.04572 177.7
[M+CH3COO]- 357.06137 199.6
[M+Na-2H]- 319.02219 163.8
[M]+ 298.04697 163.8
[M]- 298.04807 163.8
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

patents stripe