CID 2748865

1-phenyl-5-amino-1,2,3-triazole-4-nitrile

Structural Information

Molecular Formula
C9H7N5
SMILES
C1=CC=C(C=C1)N2C(=C(N=N2)C#N)N
InChI
InChI=1S/C9H7N5/c10-6-8-9(11)14(13-12-8)7-4-2-1-3-5-7/h1-5H,11H2
InChIKey
TVTIMSZZFVIKDM-UHFFFAOYSA-N
Compound name
5-amino-1-phenyltriazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

185.07014 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.07742 138.1
[M+Na]+ 208.05936 148.8
[M-H]- 184.06286 139.1
[M+NH4]+ 203.10396 152.7
[M+K]+ 224.03330 144.6
[M+H-H2O]+ 168.06740 121.9
[M+HCOO]- 230.06834 157.0
[M+CH3COO]- 244.08399 149.1
[M+Na-2H]- 206.04481 143.4
[M]+ 185.06959 131.2
[M]- 185.07069 131.2
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