CID 16077506

Chembl395477

Structural Information

Molecular Formula
C18H14ClNO4
SMILES
CC1=C(C(=O)C2=C(C1=O)C(=CN2C3=CC=C(C=C3)Cl)C(=O)OC)C
InChI
InChI=1S/C18H14ClNO4/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
KPIQCNDDWXPXED-UHFFFAOYSA-N
Compound name
methyl 1-(4-chlorophenyl)-5,6-dimethyl-4,7-dioxoindole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

343.06113 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.06841 175.8
[M+Na]+ 366.05035 188.2
[M-H]- 342.05385 183.6
[M+NH4]+ 361.09495 192.5
[M+K]+ 382.02429 182.6
[M+H-H2O]+ 326.05839 169.4
[M+HCOO]- 388.05933 192.3
[M+CH3COO]- 402.07498 212.7
[M+Na-2H]- 364.03580 174.9
[M]+ 343.06058 182.8
[M]- 343.06168 182.8
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