CID 82650970

Dimethyl-1h-1,2,4-triazole-5-carbonitrile

Structural Information

Molecular Formula
C5H6N4
SMILES
CC1=NN(C(=N1)C#N)C
InChI
InChI=1S/C5H6N4/c1-4-7-5(3-6)9(2)8-4/h1-2H3
InChIKey
XTILBDYDMYYBNZ-UHFFFAOYSA-N
Compound name
2,5-dimethyl-1,2,4-triazole-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

122.05925 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 123.06653 118.1
[M+Na]+ 145.04847 129.7
[M-H]- 121.05197 117.5
[M+NH4]+ 140.09307 136.2
[M+K]+ 161.02241 128.7
[M+H-H2O]+ 105.05651 103.7
[M+HCOO]- 167.05745 136.8
[M+CH3COO]- 181.07310 184.4
[M+Na-2H]- 143.03392 124.3
[M]+ 122.05870 114.0
[M]- 122.05980 114.0
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

No patent data available for this compound.