CID 3624066

302912-90-9

Structural Information

Molecular Formula
C25H21ClN2O5
SMILES
CCOC(=O)C1=C2C=C(N=CN2C(=C1)C(=O)C3=CC=C(C=C3)Cl)C4=C(C=C(C=C4)OC)OC
InChI
InChI=1S/C25H21ClN2O5/c1-4-33-25(30)19-12-22(24(29)15-5-7-16(26)8-6-15)28-14-27-20(13-21(19)28)18-10-9-17(31-2)11-23(18)32-3/h5-14H,4H2,1-3H3
InChIKey
QROFWYGXMYNHBR-UHFFFAOYSA-N
Compound name
ethyl 7-(4-chlorobenzoyl)-3-(2,4-dimethoxyphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.1139 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.12118 209.4
[M+Na]+ 487.10312 219.5
[M-H]- 463.10662 218.6
[M+NH4]+ 482.14772 218.5
[M+K]+ 503.07706 214.0
[M+H-H2O]+ 447.11116 198.9
[M+HCOO]- 509.11210 224.9
[M+CH3COO]- 523.12775 233.6
[M+Na-2H]- 485.08857 208.4
[M]+ 464.11335 220.4
[M]- 464.11445 220.4
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.