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
3
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]+ 415.212846 205.1
[M+Na]+ 437.194788 213.8
[M-H]- 413.198294 207.8
[M+NH4]+ 432.239393 212.3
[M+K]+ 453.168728 204.3
[M+H-H2O]+ 397.202830 187.7
[M+HCOO]- 459.203771 212.2
[M+CH3COO]- 473.219421 245.0
[M+Na-2H]- 435.180236 202.6
[M]+ 414.20502142 196.3
[M]- 414.20611858 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.