CID 475623

258849-98-8

Structural Information

Molecular Formula
C17H19ClN2O2
SMILES
CC(C)C1C(=O)NC2=C(CN1CC3=CC=CO3)C=C(C=C2)Cl
InChI
InChI=1S/C17H19ClN2O2/c1-11(2)16-17(21)19-15-6-5-13(18)8-12(15)9-20(16)10-14-4-3-7-22-14/h3-8,11,16H,9-10H2,1-2H3,(H,19,21)
InChIKey
BPAORNDTPORUEB-UHFFFAOYSA-N
Compound name
7-chloro-4-(furan-2-ylmethyl)-3-propan-2-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

318.1135 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.12078 172.5
[M+Na]+ 341.10272 180.6
[M-H]- 317.10622 177.8
[M+NH4]+ 336.14732 185.5
[M+K]+ 357.07666 179.3
[M+H-H2O]+ 301.11076 164.4
[M+HCOO]- 363.11170 183.5
[M+CH3COO]- 377.12735 182.6
[M+Na-2H]- 339.08817 172.8
[M]+ 318.11295 171.1
[M]- 318.11405 171.1
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

No patent data available for this compound.