CID 255865

N-butyl-2-cyanoacetamide

Structural Information

Molecular Formula
C7H12N2O
SMILES
CCCCNC(=O)CC#N
InChI
InChI=1S/C7H12N2O/c1-2-3-6-9-7(10)4-5-8/h2-4,6H2,1H3,(H,9,10)
InChIKey
MGZNARROBKPUST-UHFFFAOYSA-N
Compound name
N-butyl-2-cyanoacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

111
Patents

140.09496 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.10224 130.0
[M+Na]+ 163.08418 137.8
[M-H]- 139.08768 130.6
[M+NH4]+ 158.12878 149.2
[M+K]+ 179.05812 137.5
[M+H-H2O]+ 123.09222 118.4
[M+HCOO]- 185.09316 150.4
[M+CH3COO]- 199.10881 190.1
[M+Na-2H]- 161.06963 135.4
[M]+ 140.09441 125.8
[M]- 140.09551 125.8
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