CID 72104

Premazepam

Structural Information

Molecular Formula

C₁₅H₁₅N₃O

SMILES

CC1=C2C(=CN1C)NC(=O)CN=C2C3=CC=CC=C3

InChI

InChI=1S/C15H15N3O/c1-10-14-12(9-18(10)2)17-13(19)8-16-15(14)11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3,(H,17,19)

InChIKey

CNWSHOJSFGGNLC-UHFFFAOYSA-N

Compound name

6,7-dimethyl-5-phenyl-1,3-dihydropyrrolo[3,4-e][1,4]diazepin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 574
Patents: 253.1215 Da
Monoisotopic Mass: 1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	254.12878	158.5
[M+Na]+	276.11072	167.5
[M-H]-	252.11422	162.9
[M+NH4]+	271.15532	173.2
[M+K]+	292.08466	165.7
[M+H-H2O]+	236.11876	149.6
[M+HCOO]-	298.11970	176.1
[M+CH3COO]-	312.13535	169.7
[M+Na-2H]-	274.09617	161.4
[M]+	253.12095	155.1
[M]-	253.12205	155.1

Literature stripe

literature stripe

Patent stripe

patents stripe