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]+ 434.11468 200.4
[M+Na]+ 456.09662 207.4
[M-H]- 432.10012 208.2
[M+NH4]+ 451.14122 208.2
[M+K]+ 472.07056 198.1
[M+H-H2O]+ 416.10466 192.9
[M+HCOO]- 478.10560 220.4
[M+CH3COO]- 492.12125 222.8
[M+Na-2H]- 454.08207 203.2
[M]+ 433.10685 202.3
[M]- 433.10795 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.