CID 130054

Adr 851

Structural Information

Molecular Formula
C14H18ClN3O2
SMILES
C1C[C@H](NC1)CNC(=O)C2=CC(=C(C3=C2OCC3)N)Cl
InChI
InChI=1S/C14H18ClN3O2/c15-11-6-10(13-9(12(11)16)3-5-20-13)14(19)18-7-8-2-1-4-17-8/h6,8,17H,1-5,7,16H2,(H,18,19)/t8-/m0/s1
InChIKey
MPECLPSCJHXWNO-QMMMGPOBSA-N
Compound name
4-amino-5-chloro-N-[[(2S)-pyrrolidin-2-yl]methyl]-2,3-dihydro-1-benzofuran-7-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

25
Patents

295.10876 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.116036 169.4
[M+Na]+ 318.097978 175.3
[M-H]- 294.101484 174.2
[M+NH4]+ 313.142583 185.8
[M+K]+ 334.071918 170.6
[M+H-H2O]+ 278.106020 163.0
[M+HCOO]- 340.106961 183.3
[M+CH3COO]- 354.122611 179.5
[M+Na-2H]- 316.083426 168.7
[M]+ 295.10821142 166.3
[M]- 295.10930858 166.3
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

patents stripe