CID 3086617

Ethyl n-(5-chloro-3-(4-(diethylamino)-2-methylphenylimino)-4-methyl-6-oxo-1,4-cyclohexadienyl)carbamate

Structural Information

Molecular Formula
C22H28ClN3O3
SMILES
CCN(CC)C1=CC(=C(C=C1)N=C[C@H]2C=C(C(=O)C(=C2C)Cl)NC(=O)OCC)C
InChI
InChI=1S/C22H28ClN3O3/c1-6-26(7-2)17-9-10-18(14(4)11-17)24-13-16-12-19(25-22(28)29-8-3)21(27)20(23)15(16)5/h9-13,16H,6-8H2,1-5H3,(H,25,28)/t16-/m1/s1
InChIKey
PXALOSRQFNJYSK-MRXNPFEDSA-N
Compound name
ethyl N-[(3S)-5-chloro-3-[[4-(diethylamino)-2-methylphenyl]iminomethyl]-4-methyl-6-oxocyclohexa-1,4-dien-1-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.18192 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.18920 203.8
[M+Na]+ 440.17114 210.6
[M-H]- 416.17464 213.1
[M+NH4]+ 435.21574 216.3
[M+K]+ 456.14508 206.5
[M+H-H2O]+ 400.17918 195.2
[M+HCOO]- 462.18012 224.7
[M+CH3COO]- 476.19577 240.7
[M+Na-2H]- 438.15659 201.6
[M]+ 417.18137 211.3
[M]- 417.18247 211.3
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.