CID 1277491

502959-83-3

Structural Information

Molecular Formula
C22H18N2O4S
SMILES
CCOC(=O)C1=C2C=C(N=CN2C(=C1)C(=O)C3=CC=C(C=C3)OC)C4=CC=CS4
InChI
InChI=1S/C22H18N2O4S/c1-3-28-22(26)16-11-19(21(25)14-6-8-15(27-2)9-7-14)24-13-23-17(12-18(16)24)20-5-4-10-29-20/h4-13H,3H2,1-2H3
InChIKey
KTXQBGOSINCKIQ-UHFFFAOYSA-N
Compound name
ethyl 7-(4-methoxybenzoyl)-3-thiophen-2-ylpyrrolo[1,2-c]pyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.09872 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.105996 197.1
[M+Na]+ 429.087938 207.0
[M-H]- 405.091444 207.2
[M+NH4]+ 424.132543 210.4
[M+K]+ 445.061878 202.5
[M+H-H2O]+ 389.095980 189.2
[M+HCOO]- 451.096921 214.7
[M+CH3COO]- 465.112571 208.0
[M+Na-2H]- 427.073386 194.5
[M]+ 406.09817142 206.4
[M]- 406.09926858 206.4
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.