CID 365362

Nsc632947

Structural Information

Molecular Formula
C12H15N3O4S
SMILES
CCC(C)(C1=CN(N=N1)C2=CC=C(C=C2)S(=O)(=O)O)O
InChI
InChI=1S/C12H15N3O4S/c1-3-12(2,16)11-8-15(14-13-11)9-4-6-10(7-5-9)20(17,18)19/h4-8,16H,3H2,1-2H3,(H,17,18,19)
InChIKey
RSTNMSONLWMKME-UHFFFAOYSA-N
Compound name
4-[4-(2-hydroxybutan-2-yl)triazol-1-yl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.07834 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.08562 168.0
[M+Na]+ 320.06756 177.2
[M-H]- 296.07106 169.3
[M+NH4]+ 315.11216 180.3
[M+K]+ 336.04150 173.1
[M+H-H2O]+ 280.07560 161.1
[M+HCOO]- 342.07654 179.9
[M+CH3COO]- 356.09219 192.8
[M+Na-2H]- 318.05301 171.2
[M]+ 297.07779 171.1
[M]- 297.07889 171.1
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.