CID 2104076

4-(2-cyanoacetamido)-n,n-dimethylbenzamide

Structural Information

Molecular Formula
C12H13N3O2
SMILES
CN(C)C(=O)C1=CC=C(C=C1)NC(=O)CC#N
InChI
InChI=1S/C12H13N3O2/c1-15(2)12(17)9-3-5-10(6-4-9)14-11(16)7-8-13/h3-6H,7H2,1-2H3,(H,14,16)
InChIKey
YDQAREMCYDXCBC-UHFFFAOYSA-N
Compound name
4-[(2-cyanoacetyl)amino]-N,N-dimethylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.10077 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.108046 156.9
[M+Na]+ 254.089988 164.2
[M-H]- 230.093494 160.9
[M+NH4]+ 249.134593 172.6
[M+K]+ 270.063928 162.9
[M+H-H2O]+ 214.098030 143.1
[M+HCOO]- 276.098971 177.7
[M+CH3COO]- 290.114621 209.3
[M+Na-2H]- 252.075436 159.2
[M]+ 231.10022142 152.4
[M]- 231.10131858 152.4
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.