CID 4381954

302913-18-4

Structural Information

Molecular Formula
C21H15BrN2O3S
SMILES
CCOC(=O)C1=C2C=C(N=CN2C(=C1)C(=O)C3=CC=CS3)C4=CC=C(C=C4)Br
InChI
InChI=1S/C21H15BrN2O3S/c1-2-27-21(26)15-10-18(20(25)19-4-3-9-28-19)24-12-23-16(11-17(15)24)13-5-7-14(22)8-6-13/h3-12H,2H2,1H3
InChIKey
TWGXQSOFRILDPX-UHFFFAOYSA-N
Compound name
ethyl 3-(4-bromophenyl)-7-(thiophene-2-carbonyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.9987 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.00598 193.8
[M+Na]+ 476.98792 207.3
[M-H]- 452.99142 206.2
[M+NH4]+ 472.03252 209.5
[M+K]+ 492.96186 195.6
[M+H-H2O]+ 436.99596 193.5
[M+HCOO]- 498.99690 209.8
[M+CH3COO]- 513.01255 206.9
[M+Na-2H]- 474.97337 193.4
[M]+ 453.99815 219.5
[M]- 453.99925 219.5
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.