CID 68556930

1084743-67-8

Structural Information

Molecular Formula

C₁₀H₁₃BrN₂

SMILES

CN1CCNC2=C(C1)C=C(C=C2)Br

InChI

InChI=1S/C10H13BrN2/c1-13-5-4-12-10-3-2-9(11)6-8(10)7-13/h2-3,6,12H,4-5,7H2,1H3

InChIKey

STNXLPFLHUECQI-UHFFFAOYSA-N

Compound name

7-bromo-4-methyl-1,2,3,5-tetrahydro-1,4-benzodiazepine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 240.02621 Da
Monoisotopic Mass: 2.2
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]+	241.033486	141.3
[M+Na]+	263.015428	150.8
[M-H]-	239.018934	145.5
[M+NH4]+	258.060033	159.5
[M+K]+	278.989368	143.1
[M+H-H2O]+	223.023470	140.9
[M+HCOO]-	285.024411	156.2
[M+CH3COO]-	299.040061	154.3
[M+Na-2H]-	261.000876	149.0
[M]+	240.02566142	152.8
[M]-	240.02675858	152.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe