CID 199771

1h-1,2,4-triazole, 1,5-diamino-3-phenyl-

Structural Information

Molecular Formula
C8H9N5
SMILES
C1=CC=C(C=C1)C2=NN(C(=N2)N)N
InChI
InChI=1S/C8H9N5/c9-8-11-7(12-13(8)10)6-4-2-1-3-5-6/h1-5H,10H2,(H2,9,11,12)
InChIKey
AMQVYMMYAWYAJK-UHFFFAOYSA-N
Compound name
3-phenyl-1,2,4-triazole-1,5-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

175.0858 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.093076 134.9
[M+Na]+ 198.075018 144.4
[M-H]- 174.078524 137.8
[M+NH4]+ 193.119623 152.0
[M+K]+ 214.048958 140.7
[M+H-H2O]+ 158.083060 126.1
[M+HCOO]- 220.084001 159.0
[M+CH3COO]- 234.099651 147.9
[M+Na-2H]- 196.060466 141.2
[M]+ 175.08525142 131.7
[M]- 175.08634858 131.7
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.