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

78
Patents

108.043594 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 109.050870 114.3
[M+Na]+ 131.032812 125.4
[M-H]- 107.036318 113.4
[M+NH4]+ 126.077417 132.5
[M+K]+ 147.006752 124.6
[M+H-H2O]+ 91.040854 99.7
[M+HCOO]- 153.041795 133.2
[M+CH3COO]- 167.057445 180.8
[M+Na-2H]- 129.018260 121.5
[M]+ 108.04304542 109.5
[M]- 108.04414258 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