CID 4520994

Ethyl 7-benzoyl-3-(4-fluorophenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate

Structural Information

Molecular Formula
C23H17FN2O3
SMILES
CCOC(=O)C1=C2C=C(N=CN2C(=C1)C(=O)C3=CC=CC=C3)C4=CC=C(C=C4)F
InChI
InChI=1S/C23H17FN2O3/c1-2-29-23(28)18-12-21(22(27)16-6-4-3-5-7-16)26-14-25-19(13-20(18)26)15-8-10-17(24)11-9-15/h3-14H,2H2,1H3
InChIKey
ZSGPYPUEGBYMGO-UHFFFAOYSA-N
Compound name
ethyl 7-benzoyl-3-(4-fluorophenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.1223 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.12958 192.2
[M+Na]+ 411.11152 201.4
[M-H]- 387.11502 199.7
[M+NH4]+ 406.15612 203.1
[M+K]+ 427.08546 195.1
[M+H-H2O]+ 371.11956 180.6
[M+HCOO]- 433.12050 211.6
[M+CH3COO]- 447.13615 202.2
[M+Na-2H]- 409.09697 193.0
[M]+ 388.12175 195.5
[M]- 388.12285 195.5
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.