CID 3062512

3,4-xylenesulfonic acid, 6-(p-toluoyl)-, sodium salt

Structural Information

Molecular Formula
C16H16O4S
SMILES
CC1=CC=C(C=C1)C(=O)C2=C(C=C(C(=C2)C)C)S(=O)(=O)O
InChI
InChI=1S/C16H16O4S/c1-10-4-6-13(7-5-10)16(17)14-8-11(2)12(3)9-15(14)21(18,19)20/h4-9H,1-3H3,(H,18,19,20)
InChIKey
KYSJZWFNJBZRSP-UHFFFAOYSA-N
Compound name
4,5-dimethyl-2-(4-methylbenzoyl)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.07693 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.08421 165.7
[M+Na]+ 327.06615 175.0
[M-H]- 303.06965 172.1
[M+NH4]+ 322.11075 180.8
[M+K]+ 343.04009 170.5
[M+H-H2O]+ 287.07419 159.1
[M+HCOO]- 349.07513 181.5
[M+CH3COO]- 363.09078 201.2
[M+Na-2H]- 325.05160 166.8
[M]+ 304.07638 170.0
[M]- 304.07748 170.0
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

No patent data available for this compound.