CID 16077507

Chembl231804

Structural Information

Molecular Formula
C18H14BrNO4
SMILES
CC1=C(C(=O)C2=C(C1=O)C(=CN2C3=CC=C(C=C3)Br)C(=O)OC)C
InChI
InChI=1S/C18H14BrNO4/c1-9-10(2)17(22)15-14(16(9)21)13(18(23)24-3)8-20(15)12-6-4-11(19)5-7-12/h4-8H,1-3H3
InChIKey
UXAQYZWPXPOTJJ-UHFFFAOYSA-N
Compound name
methyl 1-(4-bromophenyl)-5,6-dimethyl-4,7-dioxoindole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

387.01062 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.01790 179.9
[M+Na]+ 409.99984 193.6
[M-H]- 386.00334 189.9
[M+NH4]+ 405.04444 197.5
[M+K]+ 425.97378 182.1
[M+H-H2O]+ 370.00788 179.0
[M+HCOO]- 432.00882 198.4
[M+CH3COO]- 446.02447 217.1
[M+Na-2H]- 407.98529 180.4
[M]+ 387.01007 202.8
[M]- 387.01117 202.8
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