CID 25418322

61471-52-1

Structural Information

Molecular Formula

C₁₁H₁₆N₂O₂

SMILES

COC1=C(C=C2C(=C1)CNCCN2)OC

InChI

InChI=1S/C11H16N2O2/c1-14-10-5-8-7-12-3-4-13-9(8)6-11(10)15-2/h5-6,12-13H,3-4,7H2,1-2H3

InChIKey

HFAOECPKDYQICN-UHFFFAOYSA-N

Compound name

7,8-dimethoxy-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 208.12119 Da
Monoisotopic Mass: 1.0
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]+	209.128466	143.5
[M+Na]+	231.110408	149.0
[M-H]-	207.113914	143.7
[M+NH4]+	226.155013	158.5
[M+K]+	247.084348	149.9
[M+H-H2O]+	191.118450	136.5
[M+HCOO]-	253.119391	158.8
[M+CH3COO]-	267.135041	183.8
[M+Na-2H]-	229.095856	149.2
[M]+	208.12064142	138.1
[M]-	208.12173858	138.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe