CID 16077512

Chembl397995

Structural Information

Molecular Formula
C19H14F3NO5
SMILES
CC1=C(C(=O)C2=C(C1=O)C(=CN2C3=CC=C(C=C3)OC(F)(F)F)C(=O)OC)C
InChI
InChI=1S/C19H14F3NO5/c1-9-10(2)17(25)15-14(16(9)24)13(18(26)27-3)8-23(15)11-4-6-12(7-5-11)28-19(20,21)22/h4-8H,1-3H3
InChIKey
YMPUPCIOIBLGAW-UHFFFAOYSA-N
Compound name
methyl 5,6-dimethyl-4,7-dioxo-1-[4-(trifluoromethoxy)phenyl]indole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

393.0824 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.08968 186.2
[M+Na]+ 416.07162 197.6
[M-H]- 392.07512 190.1
[M+NH4]+ 411.11622 199.7
[M+K]+ 432.04556 193.5
[M+H-H2O]+ 376.07966 176.7
[M+HCOO]- 438.08060 202.2
[M+CH3COO]- 452.09625 222.1
[M+Na-2H]- 414.05707 184.9
[M]+ 393.08185 188.9
[M]- 393.08295 188.9
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.