CID 98510

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

Structural Information

Molecular Formula
C8H9N5
SMILES
C1=CC=C(C=C1)N2C(=NC(=N2)N)N
InChI
InChI=1S/C8H9N5/c9-7-11-8(10)13(12-7)6-4-2-1-3-5-6/h1-5H,(H4,9,10,11,12)
InChIKey
QCYJCZJMOAWVPC-UHFFFAOYSA-N
Compound name
1-phenyl-1,2,4-triazole-3,5-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

173
Patents

175.0858 Da
Monoisotopic Mass

1.0
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

literature stripe

Patent stripe

patents stripe