CID 4517355

302912-52-3

Structural Information

Molecular Formula
C23H16ClFN2O3
SMILES
CCOC(=O)C1=C2C=C(N=CN2C(=C1)C(=O)C3=CC=C(C=C3)Cl)C4=CC=CC=C4F
InChI
InChI=1S/C23H16ClFN2O3/c1-2-30-23(29)17-11-21(22(28)14-7-9-15(24)10-8-14)27-13-26-19(12-20(17)27)16-5-3-4-6-18(16)25/h3-13H,2H2,1H3
InChIKey
XRWHNZFCXXUILL-UHFFFAOYSA-N
Compound name
ethyl 7-(4-chlorobenzoyl)-3-(2-fluorophenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.08334 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.09062 198.2
[M+Na]+ 445.07256 209.1
[M-H]- 421.07606 205.9
[M+NH4]+ 440.11716 209.0
[M+K]+ 461.04650 201.5
[M+H-H2O]+ 405.08060 187.1
[M+HCOO]- 467.08154 213.0
[M+CH3COO]- 481.09719 208.2
[M+Na-2H]- 443.05801 197.9
[M]+ 422.08279 204.4
[M]- 422.08389 204.5
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.