CID 76819

3310-68-7

Structural Information

Molecular Formula
C8H9N5
SMILES
C1=CC=C(C=C1)NC2=NNC(=N2)N
InChI
InChI=1S/C8H9N5/c9-7-11-8(13-12-7)10-6-4-2-1-3-5-6/h1-5H,(H4,9,10,11,12,13)
InChIKey
SFXBTXYONCDQJY-UHFFFAOYSA-N
Compound name
3-N-phenyl-1H-1,2,4-triazole-3,5-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

80
Patents

175.0858 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.09308 133.9
[M+Na]+ 198.07502 141.9
[M-H]- 174.07852 135.5
[M+NH4]+ 193.11962 150.2
[M+K]+ 214.04896 137.8
[M+H-H2O]+ 158.08306 125.0
[M+HCOO]- 220.08400 157.2
[M+CH3COO]- 234.09965 146.2
[M+Na-2H]- 196.06047 141.7
[M]+ 175.08525 129.5
[M]- 175.08635 129.5
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