CID 3073467

149221-21-6

Structural Information

Molecular Formula
C16H18BrNO3
SMILES
CCOC(=O)C1C(CC(=CC1=O)NC2=CC=C(C=C2)Br)C
InChI
InChI=1S/C16H18BrNO3/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
VRSKOJKTDWTSJV-UHFFFAOYSA-N
Compound name
ethyl 4-(4-bromoanilino)-6-methyl-2-oxocyclohex-3-ene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

351.047 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.05428 172.6
[M+Na]+ 374.03622 181.7
[M-H]- 350.03972 181.3
[M+NH4]+ 369.08082 189.2
[M+K]+ 390.01016 170.2
[M+H-H2O]+ 334.04426 170.6
[M+HCOO]- 396.04520 191.7
[M+CH3COO]- 410.06085 211.6
[M+Na-2H]- 372.02167 174.9
[M]+ 351.04645 191.0
[M]- 351.04755 191.0
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

No patent data available for this compound.