CID 16077509

Chembl397994

Structural Information

Molecular Formula
C19H17NO4
SMILES
CC1=CC=C(C=C1)N2C=C(C3=C2C(=O)C(=C(C3=O)C)C)C(=O)OC
InChI
InChI=1S/C19H17NO4/c1-10-5-7-13(8-6-10)20-9-14(19(23)24-4)15-16(20)18(22)12(3)11(2)17(15)21/h5-9H,1-4H3
InChIKey
LIIHBUBUBAFAMO-UHFFFAOYSA-N
Compound name
methyl 5,6-dimethyl-1-(4-methylphenyl)-4,7-dioxoindole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

323.11575 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.12303 173.0
[M+Na]+ 346.10497 184.2
[M-H]- 322.10847 180.8
[M+NH4]+ 341.14957 189.6
[M+K]+ 362.07891 180.0
[M+H-H2O]+ 306.11301 165.9
[M+HCOO]- 368.11395 193.7
[M+CH3COO]- 382.12960 212.1
[M+Na-2H]- 344.09042 172.1
[M]+ 323.11520 178.2
[M]- 323.11630 178.2
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.