CID 112677

Einecs 264-237-3

Structural Information

Molecular Formula
C15H13N3O
SMILES
CC1=CC(=CC=C1)N(C=CC=C(C#N)C#N)C(=O)C
InChI
InChI=1S/C15H13N3O/c1-12-5-3-7-15(9-12)18(13(2)19)8-4-6-14(10-16)11-17/h3-9H,1-2H3
InChIKey
CCWOFCIFAYOGNC-UHFFFAOYSA-N
Compound name
N-(4,4-dicyanobuta-1,3-dienyl)-N-(3-methylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.10587 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.113146 173.7
[M+Na]+ 274.095088 181.8
[M-H]- 250.098594 177.3
[M+NH4]+ 269.139693 184.8
[M+K]+ 290.069028 177.9
[M+H-H2O]+ 234.103130 157.5
[M+HCOO]- 296.104071 185.5
[M+CH3COO]- 310.119721 226.5
[M+Na-2H]- 272.080536 172.3
[M]+ 251.10532142 165.5
[M]- 251.10641858 165.5
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.