CID 100816

31701-42-5

Structural Information

Molecular Formula
C12H9N3O2
SMILES
C1=CC2=NN(N=C2C=C1)C3=C(C=CC(=C3)O)O
InChI
InChI=1S/C12H9N3O2/c16-8-5-6-12(17)11(7-8)15-13-9-3-1-2-4-10(9)14-15/h1-7,16-17H
InChIKey
JLQBRVRLOLTDGE-UHFFFAOYSA-N
Compound name
2-(benzotriazol-2-yl)benzene-1,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

227.06947 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.076746 147.4
[M+Na]+ 250.058688 159.1
[M-H]- 226.062194 150.0
[M+NH4]+ 245.103293 163.2
[M+K]+ 266.032628 153.7
[M+H-H2O]+ 210.066730 139.2
[M+HCOO]- 272.067671 167.9
[M+CH3COO]- 286.083321 160.1
[M+Na-2H]- 248.044136 154.8
[M]+ 227.06892142 148.7
[M]- 227.07001858 148.7
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