CID 3415608

302913-12-8

Structural Information

Molecular Formula
C27H19BrN2O3
SMILES
CCOC(=O)C1=C2C=C(N=CN2C(=C1)C(=O)C3=CC=C(C=C3)Br)C4=CC5=CC=CC=C5C=C4
InChI
InChI=1S/C27H19BrN2O3/c1-2-33-27(32)22-14-25(26(31)18-9-11-21(28)12-10-18)30-16-29-23(15-24(22)30)20-8-7-17-5-3-4-6-19(17)13-20/h3-16H,2H2,1H3
InChIKey
KPDOWHZACLLENC-UHFFFAOYSA-N
Compound name
ethyl 7-(4-bromobenzoyl)-3-naphthalen-2-ylpyrrolo[1,2-c]pyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

498.05792 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.06520 216.0
[M+Na]+ 521.04714 226.6
[M-H]- 497.05064 227.4
[M+NH4]+ 516.09174 227.1
[M+K]+ 537.02108 214.2
[M+H-H2O]+ 481.05518 212.0
[M+HCOO]- 543.05612 232.0
[M+CH3COO]- 557.07177 226.2
[M+Na-2H]- 519.03259 217.6
[M]+ 498.05737 238.1
[M]- 498.05847 238.1
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.