CID 5702492

F 2385

Structural Information

Molecular Formula
C12H13N3O
SMILES
CN(C)C1=CC=C(C=C1)/C=C(\C#N)/C(=O)N
InChI
InChI=1S/C12H13N3O/c1-15(2)11-5-3-9(4-6-11)7-10(8-13)12(14)16/h3-7H,1-2H3,(H2,14,16)/b10-7+
InChIKey
TVPUSDGUXXMGMH-JXMROGBWSA-N
Compound name
(E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

4
Patents

215.10587 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.11315 155.3
[M+Na]+ 238.09509 162.7
[M-H]- 214.09859 158.9
[M+NH4]+ 233.13969 171.4
[M+K]+ 254.06903 160.5
[M+H-H2O]+ 198.10313 141.8
[M+HCOO]- 260.10407 175.3
[M+CH3COO]- 274.11972 207.4
[M+Na-2H]- 236.08054 156.6
[M]+ 215.10532 148.7
[M]- 215.10642 148.7
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