CID 3622770

302912-99-8

Structural Information

Molecular Formula
C24H16ClFN2O5
SMILES
COC(=O)C1=C2C=C(N=CN2C(=C1C(=O)OC)C(=O)C3=CC=C(C=C3)F)C4=CC=CC=C4Cl
InChI
InChI=1S/C24H16ClFN2O5/c1-32-23(30)19-18-11-17(15-5-3-4-6-16(15)25)27-12-28(18)21(20(19)24(31)33-2)22(29)13-7-9-14(26)10-8-13/h3-12H,1-2H3
InChIKey
LSKKHFBTXBSXDO-UHFFFAOYSA-N
Compound name
dimethyl 3-(2-chlorophenyl)-7-(4-fluorobenzoyl)pyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.07318 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.08046 205.8
[M+Na]+ 489.06240 216.4
[M-H]- 465.06590 214.0
[M+NH4]+ 484.10700 214.7
[M+K]+ 505.03634 210.6
[M+H-H2O]+ 449.07044 194.9
[M+HCOO]- 511.07138 219.8
[M+CH3COO]- 525.08703 233.0
[M+Na-2H]- 487.04785 203.8
[M]+ 466.07263 214.3
[M]- 466.07373 214.3
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.