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

35
Patents

227.06947 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.07675 147.4
[M+Na]+ 250.05869 159.1
[M-H]- 226.06219 150.0
[M+NH4]+ 245.10329 163.2
[M+K]+ 266.03263 153.7
[M+H-H2O]+ 210.06673 139.2
[M+HCOO]- 272.06767 167.9
[M+CH3COO]- 286.08332 160.1
[M+Na-2H]- 248.04414 154.8
[M]+ 227.06892 148.7
[M]- 227.07002 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