CID 135856091

Dtxsid20888923

Structural Information

Molecular Formula
C21H26ClN3O3
SMILES
CCN(CC)C1=CC(=C(C=C1)N=C2C=C(C(=O)C(=C2C)Cl)NC(=O)OCC)C
InChI
InChI=1S/C21H26ClN3O3/c1-6-25(7-2)15-9-10-16(13(4)11-15)23-17-12-18(24-21(27)28-8-3)20(26)19(22)14(17)5/h9-12H,6-8H2,1-5H3,(H,24,27)
InChIKey
BEFVGTJHFIJWBG-UHFFFAOYSA-N
Compound name
ethyl N-[5-chloro-3-[4-(diethylamino)-2-methylphenyl]imino-4-methyl-6-oxocyclohexa-1,4-dien-1-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

6
Patents

403.16626 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.17354 199.3
[M+Na]+ 426.15548 206.5
[M-H]- 402.15898 208.8
[M+NH4]+ 421.20008 212.3
[M+K]+ 442.12942 202.6
[M+H-H2O]+ 386.16352 190.9
[M+HCOO]- 448.16446 220.5
[M+CH3COO]- 462.18011 237.8
[M+Na-2H]- 424.14093 197.5
[M]+ 403.16571 206.4
[M]- 403.16681 206.4
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

patents stripe