CID 4284200

618070-17-0

Structural Information

Molecular Formula
C25H19N3O7
SMILES
CC1=CC=C(C=C1)C2=CC3=C(C(=C(N3C=N2)C(=O)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)OC)C(=O)OC
InChI
InChI=1S/C25H19N3O7/c1-14-7-9-15(10-8-14)18-12-19-20(24(30)34-2)21(25(31)35-3)22(27(19)13-26-18)23(29)16-5-4-6-17(11-16)28(32)33/h4-13H,1-3H3
InChIKey
BXBMWWMBILWYGH-UHFFFAOYSA-N
Compound name
dimethyl 3-(4-methylphenyl)-7-(3-nitrobenzoyl)pyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

473.1223 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.12958 210.3
[M+Na]+ 496.11152 216.2
[M-H]- 472.11502 219.6
[M+NH4]+ 491.15612 216.2
[M+K]+ 512.08546 209.0
[M+H-H2O]+ 456.11956 203.6
[M+HCOO]- 518.12050 229.9
[M+CH3COO]- 532.13615 230.9
[M+Na-2H]- 494.09697 211.7
[M]+ 473.12175 215.3
[M]- 473.12285 215.3
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.