CID 3921992

2-formylphenyl 4-methylbenzenesulfonate

Structural Information

Molecular Formula
C14H12O4S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=CC=C2C=O
InChI
InChI=1S/C14H12O4S/c1-11-6-8-13(9-7-11)19(16,17)18-14-5-3-2-4-12(14)10-15/h2-10H,1H3
InChIKey
IPWGJYLXLDJKOC-UHFFFAOYSA-N
Compound name
(2-formylphenyl) 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

276.04562 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.05290 158.9
[M+Na]+ 299.03484 168.3
[M-H]- 275.03834 166.4
[M+NH4]+ 294.07944 175.5
[M+K]+ 315.00878 164.4
[M+H-H2O]+ 259.04288 151.9
[M+HCOO]- 321.04382 178.0
[M+CH3COO]- 335.05947 194.3
[M+Na-2H]- 297.02029 163.5
[M]+ 276.04507 164.1
[M]- 276.04617 164.1
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