CID 68122379

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

122.05925 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 123.066526 118.2
[M+Na]+ 145.048468 129.0
[M-H]- 121.051974 117.2
[M+NH4]+ 140.093073 136.0
[M+K]+ 161.022408 127.9
[M+H-H2O]+ 105.056510 103.4
[M+HCOO]- 167.057451 136.9
[M+CH3COO]- 181.073101 183.5
[M+Na-2H]- 143.033916 125.0
[M]+ 122.05870142 113.8
[M]- 122.05979858 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