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]+ 151.097826 125.9
[M+Na]+ 173.079768 136.8
[M-H]- 149.083274 125.1
[M+NH4]+ 168.124373 143.0
[M+K]+ 189.053708 135.3
[M+H-H2O]+ 133.087810 111.2
[M+HCOO]- 195.088751 144.1
[M+CH3COO]- 209.104401 189.8
[M+Na-2H]- 171.065216 131.2
[M]+ 150.09000142 122.5
[M]- 150.09109858 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.