CID 38732

Brn 0763940

Structural Information

Molecular Formula
C18H17ClN2O4
SMILES
C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)OCC(CO)O
InChI
InChI=1S/C18H17ClN2O4/c19-12-6-7-15-14(8-12)16(11-4-2-1-3-5-11)21-18(17(24)20-15)25-10-13(23)9-22/h1-8,13,18,22-23H,9-10H2,(H,20,24)
InChIKey
PZDVAPOFNSWRFD-UHFFFAOYSA-N
Compound name
7-chloro-3-(2,3-dihydroxypropoxy)-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

360.08768 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.09496 179.0
[M+Na]+ 383.07690 186.4
[M-H]- 359.08040 181.3
[M+NH4]+ 378.12150 188.4
[M+K]+ 399.05084 185.2
[M+H-H2O]+ 343.08494 170.8
[M+HCOO]- 405.08588 188.8
[M+CH3COO]- 419.10153 187.5
[M+Na-2H]- 381.06235 181.6
[M]+ 360.08713 177.5
[M]- 360.08823 177.5
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