CID 3086617

125630-94-6

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 202.4
[M+Na]+ 440.17114 214.0
[M+NH4]+ 435.21574 208.2
[M+K]+ 456.14508 206.4
[M-H]- 416.17464 207.4
[M+Na-2H]- 438.15659 207.6
[M]+ 417.18137 205.6
[M]- 417.18247 205.6
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.