CID 3523165

302912-66-9

Structural Information

Molecular Formula
C23H16Cl2N2O3
SMILES
CCOC(=O)C1=C2C=C(N=CN2C(=C1)C(=O)C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C23H16Cl2N2O3/c1-2-30-23(29)18-11-21(22(28)15-5-9-17(25)10-6-15)27-13-26-19(12-20(18)27)14-3-7-16(24)8-4-14/h3-13H,2H2,1H3
InChIKey
RRWCYHWHJIUFED-UHFFFAOYSA-N
Compound name
ethyl 7-(4-chlorobenzoyl)-3-(4-chlorophenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.0538 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.06108 200.6
[M+Na]+ 461.04302 211.7
[M-H]- 437.04652 208.7
[M+NH4]+ 456.08762 211.3
[M+K]+ 477.01696 203.9
[M+H-H2O]+ 421.05106 190.7
[M+HCOO]- 483.05200 211.3
[M+CH3COO]- 497.06765 210.4
[M+Na-2H]- 459.02847 200.2
[M]+ 438.05325 209.1
[M]- 438.05435 209.1
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.