CID 3424246

302912-96-5

Structural Information

Molecular Formula
C24H20N2O3
SMILES
CCOC(=O)C1=C2C=C(N=CN2C(=C1)C(=O)C3=CC=CC=C3)C4=CC=C(C=C4)C
InChI
InChI=1S/C24H20N2O3/c1-3-29-24(28)19-13-22(23(27)18-7-5-4-6-8-18)26-15-25-20(14-21(19)26)17-11-9-16(2)10-12-17/h4-15H,3H2,1-2H3
InChIKey
CEDPAKWXAPNMPR-UHFFFAOYSA-N
Compound name
ethyl 7-benzoyl-3-(4-methylphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.1474 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.15468 193.6
[M+Na]+ 407.13662 202.3
[M-H]- 383.14012 202.4
[M+NH4]+ 402.18122 204.7
[M+K]+ 423.11056 196.4
[M+H-H2O]+ 367.14466 182.8
[M+HCOO]- 429.14560 213.7
[M+CH3COO]- 443.16125 203.8
[M+Na-2H]- 405.12207 194.5
[M]+ 384.14685 198.2
[M]- 384.14795 198.2
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.