CID 3073466

Ethyl 4-((4-chlorophenyl)amino)-6-methyl-2-oxo-3-cyclohexene-1-carboxylate

Structural Information

Molecular Formula
C16H18ClNO3
SMILES
CCOC(=O)C1C(CC(=CC1=O)NC2=CC=C(C=C2)Cl)C
InChI
InChI=1S/C16H18ClNO3/c1-3-21-16(20)15-10(2)8-13(9-14(15)19)18-12-6-4-11(17)5-7-12/h4-7,9-10,15,18H,3,8H2,1-2H3
InChIKey
ZFZVDLVOKFHIGR-UHFFFAOYSA-N
Compound name
ethyl 4-(4-chloroanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

3
Patents

307.09753 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.10481 169.1
[M+Na]+ 330.08675 176.6
[M-H]- 306.09025 175.8
[M+NH4]+ 325.13135 184.9
[M+K]+ 346.06069 172.0
[M+H-H2O]+ 290.09479 162.5
[M+HCOO]- 352.09573 186.5
[M+CH3COO]- 366.11138 206.8
[M+Na-2H]- 328.07220 170.1
[M]+ 307.09698 171.4
[M]- 307.09808 171.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe