CID 5102040

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

Structural Information

Molecular Formula
C23H16BrN3O5
SMILES
CCOC(=O)C1=C2C=C(N=CN2C(=C1)C(=O)C3=CC=C(C=C3)[N+](=O)[O-])C4=CC(=CC=C4)Br
InChI
InChI=1S/C23H16BrN3O5/c1-2-32-23(29)18-11-21(22(28)14-6-8-17(9-7-14)27(30)31)26-13-25-19(12-20(18)26)15-4-3-5-16(24)10-15/h3-13H,2H2,1H3
InChIKey
HAHYFABUXXFWNV-UHFFFAOYSA-N
Compound name
ethyl 3-(3-bromophenyl)-7-(4-nitrobenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

493.02734 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.03462 208.7
[M+Na]+ 516.01656 217.4
[M-H]- 492.02006 219.7
[M+NH4]+ 511.06116 218.2
[M+K]+ 531.99050 202.3
[M+H-H2O]+ 476.02460 208.5
[M+HCOO]- 538.02554 227.2
[M+CH3COO]- 552.04119 227.3
[M+Na-2H]- 514.00201 212.5
[M]+ 493.02679 230.2
[M]- 493.02789 230.2
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.