CID 217679

39243-92-0

Structural Information

Molecular Formula

C₁₂H₁₂N₂

SMILES

C1C2=CC=CC=C2N3C=CC=C3CN1

InChI

InChI=1S/C12H12N2/c1-2-6-12-10(4-1)8-13-9-11-5-3-7-14(11)12/h1-7,13H,8-9H2

InChIKey

DGNYJUFFMJDSPY-UHFFFAOYSA-N

Compound name

5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 108
Patents: 184.10005 Da
Monoisotopic Mass: 1.3
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]+	185.107326	137.9
[M+Na]+	207.089268	145.5
[M-H]-	183.092774	140.8
[M+NH4]+	202.133873	157.1
[M+K]+	223.063208	143.6
[M+H-H2O]+	167.097310	131.4
[M+HCOO]-	229.098251	156.1
[M+CH3COO]-	243.113901	150.0
[M+Na-2H]-	205.074716	145.3
[M]+	184.09950142	132.6
[M]-	184.10059858	132.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe