CID 4601841

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

Structural Information

Molecular Formula
C23H17ClN2O3
SMILES
CCOC(=O)C1=C2C=C(N=CN2C(=C1)C(=O)C3=CC=CC=C3)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C23H17ClN2O3/c1-2-29-23(28)18-12-21(22(27)16-6-4-3-5-7-16)26-14-25-19(13-20(18)26)15-8-10-17(24)11-9-15/h3-14H,2H2,1H3
InChIKey
PXVGHMLXYMDARL-UHFFFAOYSA-N
Compound name
ethyl 7-benzoyl-3-(4-chlorophenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.09277 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.10005 195.4
[M+Na]+ 427.08199 205.3
[M-H]- 403.08549 204.1
[M+NH4]+ 422.12659 206.7
[M+K]+ 443.05593 198.2
[M+H-H2O]+ 387.09003 185.0
[M+HCOO]- 449.09097 211.3
[M+CH3COO]- 463.10662 205.7
[M+Na-2H]- 425.06744 196.4
[M]+ 404.09222 202.1
[M]- 404.09332 202.1
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.