CID 135564632

Xl413

Structural Information

Molecular Formula
C14H12ClN3O2
SMILES
C1C[C@H](NC1)C2=NC3=C(C(=O)N2)OC4=C3C=C(C=C4)Cl
InChI
InChI=1S/C14H12ClN3O2/c15-7-3-4-10-8(6-7)11-12(20-10)14(19)18-13(17-11)9-2-1-5-16-9/h3-4,6,9,16H,1-2,5H2,(H,17,18,19)/t9-/m0/s1
InChIKey
JJWLXRKVUJDJKG-VIFPVBQESA-N
Compound name
8-chloro-2-[(2S)-pyrrolidin-2-yl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

12
References

34
Patents

289.0618 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.06908 162.9
[M+Na]+ 312.05102 174.8
[M-H]- 288.05452 166.6
[M+NH4]+ 307.09562 178.5
[M+K]+ 328.02496 168.1
[M+H-H2O]+ 272.05906 155.5
[M+HCOO]- 334.06000 174.8
[M+CH3COO]- 348.07565 174.4
[M+Na-2H]- 310.03647 165.7
[M]+ 289.06125 164.1
[M]- 289.06235 164.1
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.