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

literature stripe

Patent stripe

patents stripe