CID 138040228

2160285-76-5

Structural Information

Molecular Formula
C7H10N4
SMILES
CC1=NN=C(N1C)CCC#N
InChI
InChI=1S/C7H10N4/c1-6-9-10-7(11(6)2)4-3-5-8/h3-4H2,1-2H3
InChIKey
LCCIKPCZXMGFJV-UHFFFAOYSA-N
Compound name
3-(4,5-dimethyl-1,2,4-triazol-3-yl)propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

150.09055 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.09783 125.9
[M+Na]+ 173.07977 136.8
[M-H]- 149.08327 125.1
[M+NH4]+ 168.12437 143.0
[M+K]+ 189.05371 135.3
[M+H-H2O]+ 133.08781 111.2
[M+HCOO]- 195.08875 144.1
[M+CH3COO]- 209.10440 189.8
[M+Na-2H]- 171.06522 131.2
[M]+ 150.09000 122.5
[M]- 150.09110 122.5
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

No patent data available for this compound.