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

0
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.