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]+ 407.10600 197.1
[M+Na]+ 429.08794 207.0
[M-H]- 405.09144 207.2
[M+NH4]+ 424.13254 210.4
[M+K]+ 445.06188 202.5
[M+H-H2O]+ 389.09598 189.2
[M+HCOO]- 451.09692 214.7
[M+CH3COO]- 465.11257 208.0
[M+Na-2H]- 427.07339 194.5
[M]+ 406.09817 206.4
[M]- 406.09927 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.