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]+ 211.03812 142.2
[M+Na]+ 233.02006 153.0
[M-H]- 209.02356 142.8
[M+NH4]+ 228.06466 158.0
[M+K]+ 248.99400 146.9
[M+H-H2O]+ 193.02810 134.6
[M+HCOO]- 255.02904 158.2
[M+CH3COO]- 269.04469 154.3
[M+Na-2H]- 231.00551 146.6
[M]+ 210.03029 140.5
[M]- 210.03139 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.