CID 501168

3-(2,5-dimethyl-phenyl)-3-(1-oxy-pyridine-2-sulfonyl)-propionic acid

Structural Information

Molecular Formula
C16H17NO5S
SMILES
CC1=CC(=C(C=C1)C)C(CC(=O)O)S(=O)(=O)C2=CC=CC=[N+]2[O-]
InChI
InChI=1S/C16H17NO5S/c1-11-6-7-12(2)13(9-11)14(10-16(18)19)23(21,22)15-5-3-4-8-17(15)20/h3-9,14H,10H2,1-2H3,(H,18,19)
InChIKey
DREPPDHTBMCVDP-UHFFFAOYSA-N
Compound name
3-(2,5-dimethylphenyl)-3-(1-oxidopyridin-1-ium-2-yl)sulfonylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.08273 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.09001 173.6
[M+Na]+ 358.07195 180.2
[M-H]- 334.07545 176.8
[M+NH4]+ 353.11655 184.4
[M+K]+ 374.04589 170.9
[M+H-H2O]+ 318.07999 170.8
[M+HCOO]- 380.08093 186.3
[M+CH3COO]- 394.09658 194.7
[M+Na-2H]- 356.05740 176.6
[M]+ 335.08218 174.1
[M]- 335.08328 174.1
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.