CID 135981331

1378976-02-3

Structural Information

Molecular Formula
C8H6ClN3O
SMILES
C1=CC(=C(C=C1Cl)C2=NNN=C2)O
InChI
InChI=1S/C8H6ClN3O/c9-5-1-2-8(13)6(3-5)7-4-10-12-11-7/h1-4,13H,(H,10,11,12)
InChIKey
NBDFMTBYKCBTSW-UHFFFAOYSA-N
Compound name
4-chloro-2-(2H-triazol-4-yl)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

195.01994 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.027216 137.4
[M+Na]+ 218.009158 148.2
[M-H]- 194.012664 138.0
[M+NH4]+ 213.053763 154.1
[M+K]+ 233.983098 142.5
[M+H-H2O]+ 178.017200 129.8
[M+HCOO]- 240.018141 153.0
[M+CH3COO]- 254.033791 149.9
[M+Na-2H]- 215.994606 143.0
[M]+ 195.01939142 136.9
[M]- 195.02048858 136.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.