CID 7019336

1-(3-chlorobenzyl)-1h-1,2,4-triazol-3-amine

Structural Information

Molecular Formula
C9H9ClN4
SMILES
C1=CC(=CC(=C1)Cl)CN2C=NC(=N2)N
InChI
InChI=1S/C9H9ClN4/c10-8-3-1-2-7(4-8)5-14-6-12-9(11)13-14/h1-4,6H,5H2,(H2,11,13)
InChIKey
CNQNEIWBVLGIEA-UHFFFAOYSA-N
Compound name
1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

208.05157 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.05885 142.8
[M+Na]+ 231.04079 153.2
[M-H]- 207.04429 145.4
[M+NH4]+ 226.08539 159.8
[M+K]+ 247.01473 148.0
[M+H-H2O]+ 191.04883 134.1
[M+HCOO]- 253.04977 161.2
[M+CH3COO]- 267.06542 155.5
[M+Na-2H]- 229.02624 148.2
[M]+ 208.05102 143.3
[M]- 208.05212 143.3
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