CID 59872479

2-(1-methyl-1h-1,2,4-triazol-3-yl)acetonitrile

Structural Information

Molecular Formula
C5H6N4
SMILES
CN1C=NC(=N1)CC#N
InChI
InChI=1S/C5H6N4/c1-9-4-7-5(8-9)2-3-6/h4H,2H2,1H3
InChIKey
FYSZHICVIHIJDF-UHFFFAOYSA-N
Compound name
2-(1-methyl-1,2,4-triazol-3-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

122.05925 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 123.06653 118.2
[M+Na]+ 145.04847 129.0
[M-H]- 121.05197 117.2
[M+NH4]+ 140.09307 136.0
[M+K]+ 161.02241 127.9
[M+H-H2O]+ 105.05651 103.4
[M+HCOO]- 167.05745 136.9
[M+CH3COO]- 181.07310 183.5
[M+Na-2H]- 143.03392 125.0
[M]+ 122.05870 113.8
[M]- 122.05980 113.8
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