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 168.5
[M+Na]+ 327.06615 181.8
[M+NH4]+ 322.11075 175.3
[M+K]+ 343.04009 174.6
[M-H]- 303.06965 170.8
[M+Na-2H]- 325.05160 175.0
[M]+ 304.07638 171.6
[M]- 304.07748 171.6
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.