CID 3430441

302912-58-9

Structural Information

Molecular Formula
C23H16FN3O5
SMILES
CCOC(=O)C1=C2C=C(N=CN2C(=C1)C(=O)C3=CC=C(C=C3)[N+](=O)[O-])C4=CC=C(C=C4)F
InChI
InChI=1S/C23H16FN3O5/c1-2-32-23(29)18-11-21(22(28)15-5-9-17(10-6-15)27(30)31)26-13-25-19(12-20(18)26)14-3-7-16(24)8-4-14/h3-13H,2H2,1H3
InChIKey
SSIDOVLCFBXGAC-UHFFFAOYSA-N
Compound name
ethyl 3-(4-fluorophenyl)-7-(4-nitrobenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.1074 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.114676 200.4
[M+Na]+ 456.096618 207.4
[M-H]- 432.100124 208.2
[M+NH4]+ 451.141223 208.2
[M+K]+ 472.070558 198.1
[M+H-H2O]+ 416.104660 192.9
[M+HCOO]- 478.105601 220.4
[M+CH3COO]- 492.121251 222.8
[M+Na-2H]- 454.082066 203.2
[M]+ 433.10685142 202.3
[M]- 433.10794858 202.3
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.