CID 2730436

N3-(3-chlorophenyl)-4h-1,2,4-triazole-3,5-diamine

Structural Information

Molecular Formula
C8H8ClN5
SMILES
C1=CC(=CC(=C1)Cl)NC2=NNC(=N2)N
InChI
InChI=1S/C8H8ClN5/c9-5-2-1-3-6(4-5)11-8-12-7(10)13-14-8/h1-4H,(H4,10,11,12,13,14)
InChIKey
RPFUCBPCSIJVSM-UHFFFAOYSA-N
Compound name
3-N-(3-chlorophenyl)-1H-1,2,4-triazole-3,5-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

34
Patents

209.04683 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.054106 141.9
[M+Na]+ 232.036048 151.5
[M-H]- 208.039554 143.5
[M+NH4]+ 227.080653 157.9
[M+K]+ 248.009988 145.6
[M+H-H2O]+ 192.044090 133.5
[M+HCOO]- 254.045031 160.3
[M+CH3COO]- 268.060681 153.9
[M+Na-2H]- 230.021496 148.1
[M]+ 209.04628142 139.7
[M]- 209.04737858 139.7
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

patents stripe