CID 60710317

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

Structural Information

Molecular Formula
C4H4N4
SMILES
CN1C=NC(=N1)C#N
InChI
InChI=1S/C4H4N4/c1-8-3-6-4(2-5)7-8/h3H,1H3
InChIKey
FLGDSZZTEJTGJH-UHFFFAOYSA-N
Compound name
1-methyl-1,2,4-triazole-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

85
Patents

108.043594 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 109.05087 114.3
[M+Na]+ 131.03281 125.4
[M-H]- 107.03632 113.4
[M+NH4]+ 126.07742 132.5
[M+K]+ 147.00675 124.6
[M+H-H2O]+ 91.040854 99.7
[M+HCOO]- 153.04180 133.2
[M+CH3COO]- 167.05744 180.8
[M+Na-2H]- 129.01826 121.5
[M]+ 108.04305 109.5
[M]- 108.04414 109.5
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