CID 3745754

N-[4-(butan-2-yl)phenyl]-2-cyanoacetamide

Structural Information

Molecular Formula
C13H16N2O
SMILES
CCC(C)C1=CC=C(C=C1)NC(=O)CC#N
InChI
InChI=1S/C13H16N2O/c1-3-10(2)11-4-6-12(7-5-11)15-13(16)8-9-14/h4-7,10H,3,8H2,1-2H3,(H,15,16)
InChIKey
DIGDCLRLKVCRCT-UHFFFAOYSA-N
Compound name
N-(4-butan-2-ylphenyl)-2-cyanoacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

216.12627 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.13355 153.5
[M+Na]+ 239.11549 161.2
[M-H]- 215.11899 156.4
[M+NH4]+ 234.16009 169.9
[M+K]+ 255.08943 158.2
[M+H-H2O]+ 199.12353 140.5
[M+HCOO]- 261.12447 172.6
[M+CH3COO]- 275.14012 203.9
[M+Na-2H]- 237.10094 156.1
[M]+ 216.12572 148.6
[M]- 216.12682 148.6
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

No patent data available for this compound.