CID 4064498

618070-15-8

Structural Information

Molecular Formula
C27H23ClN2O5
SMILES
CCOC(=O)C1=C2C=C(N=CN2C(=C1C(=O)OCC)C(=O)C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)C
InChI
InChI=1S/C27H23ClN2O5/c1-4-34-26(32)22-21-14-20(17-8-6-16(3)7-9-17)29-15-30(21)24(23(22)27(33)35-5-2)25(31)18-10-12-19(28)13-11-18/h6-15H,4-5H2,1-3H3
InChIKey
FKPQTXPBVXICDJ-UHFFFAOYSA-N
Compound name
diethyl 7-(4-chlorobenzoyl)-3-(4-methylphenyl)pyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

490.12955 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.13683 216.7
[M+Na]+ 513.11877 225.9
[M-H]- 489.12227 225.7
[M+NH4]+ 508.16337 224.6
[M+K]+ 529.09271 220.0
[M+H-H2O]+ 473.12681 206.2
[M+HCOO]- 535.12775 230.7
[M+CH3COO]- 549.14340 238.9
[M+Na-2H]- 511.10422 213.7
[M]+ 490.12900 227.0
[M]- 490.13010 227.0
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.