CID 376112

Nsc656596

Structural Information

Molecular Formula
C19H14ClNO5
SMILES
COC(=O)C1=C2C=C(C=CN2C(=C1C(=O)OC)Cl)C(=O)C3=CC=CC=C3
InChI
InChI=1S/C19H14ClNO5/c1-25-18(23)14-13-10-12(16(22)11-6-4-3-5-7-11)8-9-21(13)17(20)15(14)19(24)26-2/h3-10H,1-2H3
InChIKey
PSYFVGWQOHNAMX-UHFFFAOYSA-N
Compound name
dimethyl 7-benzoyl-3-chloroindolizine-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

371.05606 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.06334 181.4
[M+Na]+ 394.04528 191.8
[M-H]- 370.04878 189.0
[M+NH4]+ 389.08988 196.0
[M+K]+ 410.01922 187.5
[M+H-H2O]+ 354.05332 174.1
[M+HCOO]- 416.05426 198.7
[M+CH3COO]- 430.06991 214.5
[M+Na-2H]- 392.03073 181.8
[M]+ 371.05551 190.7
[M]- 371.05661 190.7
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.