CID 4596798

302912-54-5

Structural Information

Molecular Formula
C23H16F2N2O3
SMILES
CCOC(=O)C1=C2C=C(N=CN2C(=C1)C(=O)C3=CC=C(C=C3)F)C4=CC=C(C=C4)F
InChI
InChI=1S/C23H16F2N2O3/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
IIKXVQMYDPPATP-UHFFFAOYSA-N
Compound name
ethyl 7-(4-fluorobenzoyl)-3-(4-fluorophenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.11288 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.12016 195.5
[M+Na]+ 429.10210 205.7
[M-H]- 405.10560 202.1
[M+NH4]+ 424.14670 205.9
[M+K]+ 445.07604 198.9
[M+H-H2O]+ 389.11014 183.1
[M+HCOO]- 451.11108 213.8
[M+CH3COO]- 465.12673 205.3
[M+Na-2H]- 427.08755 195.0
[M]+ 406.11233 198.3
[M]- 406.11343 198.3
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.