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]+ 252.11315 173.7
[M+Na]+ 274.09509 181.8
[M-H]- 250.09859 177.3
[M+NH4]+ 269.13969 184.8
[M+K]+ 290.06903 177.9
[M+H-H2O]+ 234.10313 157.5
[M+HCOO]- 296.10407 185.5
[M+CH3COO]- 310.11972 226.5
[M+Na-2H]- 272.08054 172.3
[M]+ 251.10532 165.5
[M]- 251.10642 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.