CID 4334723

302913-71-9

Structural Information

Molecular Formula
C21H15FN2O3S
SMILES
CCOC(=O)C1=C2C=C(N=CN2C(=C1)C(=O)C3=CC=C(C=C3)F)C4=CC=CS4
InChI
InChI=1S/C21H15FN2O3S/c1-2-27-21(26)15-10-18(20(25)13-5-7-14(22)8-6-13)24-12-23-16(11-17(15)24)19-4-3-9-28-19/h3-12H,2H2,1H3
InChIKey
LNBMMGGPLBCMPY-UHFFFAOYSA-N
Compound name
ethyl 7-(4-fluorobenzoyl)-3-thiophen-2-ylpyrrolo[1,2-c]pyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.07874 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.08602 192.1
[M+Na]+ 417.06796 203.0
[M-H]- 393.07146 201.0
[M+NH4]+ 412.11256 206.0
[M+K]+ 433.04190 197.3
[M+H-H2O]+ 377.07600 183.5
[M+HCOO]- 439.07694 208.9
[M+CH3COO]- 453.09259 203.2
[M+Na-2H]- 415.05341 189.2
[M]+ 394.07819 198.9
[M]- 394.07929 198.9
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.