CID 38731

1,3-dihydro-7-chloro-3-(2,3-dihydroxypropoxy)-1-methyl-5-phenyl-2h-1,4-benzodiazepin-2-one

Structural Information

Molecular Formula
C19H19ClN2O4
SMILES
CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)OCC(CO)O)C3=CC=CC=C3
InChI
InChI=1S/C19H19ClN2O4/c1-22-16-8-7-13(20)9-15(16)17(12-5-3-2-4-6-12)21-18(19(22)25)26-11-14(24)10-23/h2-9,14,18,23-24H,10-11H2,1H3
InChIKey
UINFKULKHSCUPP-UHFFFAOYSA-N
Compound name
7-chloro-3-(2,3-dihydroxypropoxy)-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

374.10333 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.11061 183.3
[M+Na]+ 397.09255 191.5
[M-H]- 373.09605 187.1
[M+NH4]+ 392.13715 193.1
[M+K]+ 413.06649 191.0
[M+H-H2O]+ 357.10059 174.9
[M+HCOO]- 419.10153 194.2
[M+CH3COO]- 433.11718 213.4
[M+Na-2H]- 395.07800 185.1
[M]+ 374.10278 184.2
[M]- 374.10388 184.2
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.