CID 121313892

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

Structural Information

Molecular Formula
C4H5N5
SMILES
CN1C(=NC(=N1)C#N)N
InChI
InChI=1S/C4H5N5/c1-9-4(6)7-3(2-5)8-9/h1H3,(H2,6,7,8)
InChIKey
XIYLDPNSVOXTGH-UHFFFAOYSA-N
Compound name
5-amino-1-methyl-1,2,4-triazole-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

123.0545 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 124.06178 119.6
[M+Na]+ 146.04372 130.6
[M-H]- 122.04722 118.6
[M+NH4]+ 141.08832 137.0
[M+K]+ 162.01766 129.7
[M+H-H2O]+ 106.05176 104.9
[M+HCOO]- 168.05270 138.9
[M+CH3COO]- 182.06835 185.4
[M+Na-2H]- 144.02917 125.5
[M]+ 123.05395 113.5
[M]- 123.05505 113.5
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

patents stripe