CID 347813

3-methylphenyl 4-methylbenzene-1-sulfonate

Structural Information

Molecular Formula
C14H14O3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=CC(=C2)C
InChI
InChI=1S/C14H14O3S/c1-11-6-8-14(9-7-11)18(15,16)17-13-5-3-4-12(2)10-13/h3-10H,1-2H3
InChIKey
VIKTUZZYGHKELS-UHFFFAOYSA-N
Compound name
(3-methylphenyl) 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

53
Patents

262.06638 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.07366 156.2
[M+Na]+ 285.05560 165.6
[M-H]- 261.05910 163.8
[M+NH4]+ 280.10020 173.6
[M+K]+ 301.02954 161.7
[M+H-H2O]+ 245.06364 149.4
[M+HCOO]- 307.06458 175.0
[M+CH3COO]- 321.08023 193.0
[M+Na-2H]- 283.04105 160.7
[M]+ 262.06583 160.7
[M]- 262.06693 160.7
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