CID 365361

Nsc632946

Structural Information

Molecular Formula
C12H15N3O4S
SMILES
CCCC(C1=CN(N=N1)C2=CC(=CC=C2)S(=O)(=O)O)O
InChI
InChI=1S/C12H15N3O4S/c1-2-4-12(16)11-8-15(14-13-11)9-5-3-6-10(7-9)20(17,18)19/h3,5-8,12,16H,2,4H2,1H3,(H,17,18,19)
InChIKey
BTIYETNSPANMHR-UHFFFAOYSA-N
Compound name
3-[4-(1-hydroxybutyl)triazol-1-yl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.07834 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.08562 166.0
[M+Na]+ 320.06756 174.7
[M-H]- 296.07106 167.1
[M+NH4]+ 315.11216 178.2
[M+K]+ 336.04150 170.5
[M+H-H2O]+ 280.07560 158.6
[M+HCOO]- 342.07654 178.5
[M+CH3COO]- 356.09219 193.2
[M+Na-2H]- 318.05301 167.2
[M]+ 297.07779 169.1
[M]- 297.07889 169.1
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.