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

10
References

38
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

literature stripe

Patent stripe

patents stripe