CID 81090

6613-64-5

Structural Information

Molecular Formula
C10H14NO3S
SMILES
C=CC1=CC=CC=[N+]1CCCS(=O)(=O)O
InChI
InChI=1S/C10H13NO3S/c1-2-10-6-3-4-7-11(10)8-5-9-15(12,13)14/h2-4,6-7H,1,5,8-9H2/p+1
InChIKey
DNHDSWZXBHTLDP-UHFFFAOYSA-O
Compound name
3-(2-ethenylpyridin-1-ium-1-yl)propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1305
Patents

228.06944 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.07672 147.7
[M+Na]+ 251.05866 156.1
[M-H]- 227.06216 149.2
[M+NH4]+ 246.10326 164.1
[M+K]+ 267.03260 146.4
[M+H-H2O]+ 211.06670 144.3
[M+HCOO]- 273.06764 163.3
[M+CH3COO]- 287.08329 176.0
[M+Na-2H]- 249.04411 154.2
[M]+ 228.06889 149.1
[M]- 228.06999 149.1
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

patents stripe