CID 5743661

Sodium p-benzoyltoluene-alpha-sulphonate

Structural Information

Molecular Formula
C14H12O4S
SMILES
C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)CS(=O)(=O)O
InChI
InChI=1S/C14H12O4S/c15-14(12-4-2-1-3-5-12)13-8-6-11(7-9-13)10-19(16,17)18/h1-9H,10H2,(H,16,17,18)
InChIKey
BXULOTXWHJFUOW-UHFFFAOYSA-N
Compound name
(4-benzoylphenyl)methanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

276.04562 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.052896 159.3
[M+Na]+ 299.034838 167.0
[M-H]- 275.038344 165.0
[M+NH4]+ 294.079443 174.7
[M+K]+ 315.008778 162.7
[M+H-H2O]+ 259.042880 152.5
[M+HCOO]- 321.043821 175.9
[M+CH3COO]- 335.059471 191.5
[M+Na-2H]- 297.020286 163.1
[M]+ 276.04507142 161.6
[M]- 276.04616858 161.6
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