CID 3386528

136997-71-2

Structural Information

Molecular Formula
C10H15N2O4S
SMILES
CN(C)C(=O)[N+]1=CC=C(C=C1)CCS(=O)(=O)O
InChI
InChI=1S/C10H14N2O4S/c1-11(2)10(13)12-6-3-9(4-7-12)5-8-17(14,15)16/h3-4,6-7H,5,8H2,1-2H3/p+1
InChIKey
SJHHXGGXZKPIDE-UHFFFAOYSA-O
Compound name
2-[1-(dimethylcarbamoyl)pyridin-1-ium-4-yl]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

51
Patents

259.07526 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.08254 153.3
[M+Na]+ 282.06448 160.4
[M-H]- 258.06798 156.3
[M+NH4]+ 277.10908 168.7
[M+K]+ 298.03842 153.1
[M+H-H2O]+ 242.07252 149.3
[M+HCOO]- 304.07346 169.5
[M+CH3COO]- 318.08911 185.7
[M+Na-2H]- 280.04993 159.2
[M]+ 259.07471 155.7
[M]- 259.07581 155.7
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

patents stripe