CID 4217230

3-(4-phenyl-4h-1,2,4-triazol-1-ium-1-yl)-1-propanesulfonate

Structural Information

Molecular Formula
C11H14N3O3S
SMILES
C1=CC=C(C=C1)[N+]2=CN(N=C2)CCCS(=O)(=O)O
InChI
InChI=1S/C11H13N3O3S/c15-18(16,17)8-4-7-14-10-13(9-12-14)11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,7-8H2/p+1
InChIKey
MEEZIMHSGUUOKW-UHFFFAOYSA-O
Compound name
3-(4-phenyl-1,2,4-triazol-4-ium-1-yl)propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.0756 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.08288 158.6
[M+Na]+ 291.06482 167.8
[M-H]- 267.06832 161.2
[M+NH4]+ 286.10942 172.4
[M+K]+ 307.03876 158.1
[M+H-H2O]+ 251.07286 153.5
[M+HCOO]- 313.07380 173.6
[M+CH3COO]- 327.08945 181.4
[M+Na-2H]- 289.05027 164.9
[M]+ 268.07505 160.3
[M]- 268.07615 160.3
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.