CID 318736

Nsc257826

Structural Information

Molecular Formula

C₁₁H₁₂N₂

SMILES

CC1=CC(=NC2=CC=CC=C2N1)C

InChI

InChI=1S/C11H12N2/c1-8-7-9(2)13-11-6-4-3-5-10(11)12-8/h3-7,12H,1-2H3

InChIKey

GRSQZGQYBQLHAW-UHFFFAOYSA-N

Compound name

2,4-dimethyl-1H-1,5-benzodiazepine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 3
Patents: 172.10005 Da
Monoisotopic Mass: 1.9
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]+	173.107326	133.7
[M+Na]+	195.089268	142.1
[M-H]-	171.092774	136.1
[M+NH4]+	190.133873	151.3
[M+K]+	211.063208	142.1
[M+H-H2O]+	155.097310	127.4
[M+HCOO]-	217.098251	153.0
[M+CH3COO]-	231.113901	146.4
[M+Na-2H]-	193.074716	142.1
[M]+	172.09950142	130.2
[M]-	172.10059858	130.2

Literature stripe

literature stripe

Patent stripe

patents stripe