CID 135838412

4-(5-amino-4h-1,2,4-triazol-3-yl)-2-chlorophenol

Structural Information

Molecular Formula
C8H7ClN4O
SMILES
C1=CC(=C(C=C1C2=NC(=NN2)N)Cl)O
InChI
InChI=1S/C8H7ClN4O/c9-5-3-4(1-2-6(5)14)7-11-8(10)13-12-7/h1-3,14H,(H3,10,11,12,13)
InChIKey
XIUYAPRUTCCMDQ-UHFFFAOYSA-N
Compound name
4-(3-amino-1H-1,2,4-triazol-5-yl)-2-chlorophenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

210.03084 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.038116 142.2
[M+Na]+ 233.020058 153.0
[M-H]- 209.023564 142.8
[M+NH4]+ 228.064663 158.0
[M+K]+ 248.993998 146.9
[M+H-H2O]+ 193.028100 134.6
[M+HCOO]- 255.029041 158.2
[M+CH3COO]- 269.044691 154.3
[M+Na-2H]- 231.005506 146.6
[M]+ 210.03029142 140.5
[M]- 210.03138858 140.5
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.