CID 112674

Einecs 264-231-0

Structural Information

Molecular Formula
C25H26N4O2
SMILES
CC1CC(N(C2=C1C=C(C=C2)C=C(C#N)C#N)CCOC(=O)NC3=CC=CC=C3)(C)C
InChI
InChI=1S/C25H26N4O2/c1-18-15-25(2,3)29(11-12-31-24(30)28-21-7-5-4-6-8-21)23-10-9-19(14-22(18)23)13-20(16-26)17-27/h4-10,13-14,18H,11-12,15H2,1-3H3,(H,28,30)
InChIKey
JWGCHIPZBXVFQZ-UHFFFAOYSA-N
Compound name
2-[6-(2,2-dicyanoethenyl)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethyl N-phenylcarbamate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

414.20557 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.21285 205.1
[M+Na]+ 437.19479 213.8
[M-H]- 413.19829 207.8
[M+NH4]+ 432.23939 212.3
[M+K]+ 453.16873 204.3
[M+H-H2O]+ 397.20283 187.7
[M+HCOO]- 459.20377 212.2
[M+CH3COO]- 473.21942 245.0
[M+Na-2H]- 435.18024 202.6
[M]+ 414.20502 196.3
[M]- 414.20612 196.3
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.