CID 2104076

747411-53-6

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]+ 232.10805 156.9
[M+Na]+ 254.08999 164.2
[M-H]- 230.09349 160.9
[M+NH4]+ 249.13459 172.6
[M+K]+ 270.06393 162.9
[M+H-H2O]+ 214.09803 143.1
[M+HCOO]- 276.09897 177.7
[M+CH3COO]- 290.11462 209.3
[M+Na-2H]- 252.07544 159.2
[M]+ 231.10022 152.4
[M]- 231.10132 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.