CID 24711867

5-amino-1h-1,2,4-triazole-3-carbonitrile

Structural Information

Molecular Formula
C3H3N5
SMILES
C(#N)C1=NC(=NN1)N
InChI
InChI=1S/C3H3N5/c4-1-2-6-3(5)8-7-2/h(H3,5,6,7,8)
InChIKey
ABNCJPUPSBOIDL-UHFFFAOYSA-N
Compound name
3-amino-1H-1,2,4-triazole-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

109.03885 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 110.04613 117.1
[M+Na]+ 132.02807 127.2
[M-H]- 108.03157 114.6
[M+NH4]+ 127.07267 133.9
[M+K]+ 148.00201 125.7
[M+H-H2O]+ 92.036110 102.4
[M+HCOO]- 154.03705 135.2
[M+CH3COO]- 168.05270 179.4
[M+Na-2H]- 130.01352 123.5
[M]+ 109.03830 108.6
[M]- 109.03940 108.6
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