CID 475616

258849-91-1

Structural Information

Molecular Formula
C15H15ClN2O2
SMILES
C[C@H]1C(=O)NC2=C(CN1CC3=CC=CO3)C=C(C=C2)Cl
InChI
InChI=1S/C15H15ClN2O2/c1-10-15(19)17-14-5-4-12(16)7-11(14)8-18(10)9-13-3-2-6-20-13/h2-7,10H,8-9H2,1H3,(H,17,19)/t10-/m0/s1
InChIKey
LJBXLEFQGRIHAU-JTQLQIEISA-N
Compound name
(3S)-7-chloro-4-(furan-2-ylmethyl)-3-methyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

290.0822 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.08948 164.4
[M+Na]+ 313.07142 173.6
[M-H]- 289.07492 169.9
[M+NH4]+ 308.11602 178.5
[M+K]+ 329.04536 172.1
[M+H-H2O]+ 273.07946 156.4
[M+HCOO]- 335.08040 176.9
[M+CH3COO]- 349.09605 175.4
[M+Na-2H]- 311.05687 166.7
[M]+ 290.08165 162.8
[M]- 290.08275 162.8
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

No patent data available for this compound.