CID 988000

302912-94-3

Structural Information

Molecular Formula
C25H21BrN2O5
SMILES
CCOC(=O)C1=C2C=C(N=CN2C(=C1)C(=O)C3=CC=C(C=C3)Br)C4=CC(=C(C=C4)OC)OC
InChI
InChI=1S/C25H21BrN2O5/c1-4-33-25(30)18-12-21(24(29)15-5-8-17(26)9-6-15)28-14-27-19(13-20(18)28)16-7-10-22(31-2)23(11-16)32-3/h5-14H,4H2,1-3H3
InChIKey
OBMUTBOESGSFEI-UHFFFAOYSA-N
Compound name
ethyl 7-(4-bromobenzoyl)-3-(3,4-dimethoxyphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

508.0634 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.07068 212.8
[M+Na]+ 531.05262 223.8
[M-H]- 507.05612 224.0
[M+NH4]+ 526.09722 223.2
[M+K]+ 547.02656 213.0
[M+H-H2O]+ 491.06066 208.9
[M+HCOO]- 553.06160 230.3
[M+CH3COO]- 567.07725 236.6
[M+Na-2H]- 529.03807 213.0
[M]+ 508.06285 238.9
[M]- 508.06395 238.9
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.