CID 25417642

886364-30-3

Structural Information

Molecular Formula

C₁₄H₁₉BrN₂O₂

SMILES

CC(C)(C)OC(=O)N1CCNC2=C(C1)C=C(C=C2)Br

InChI

InChI=1S/C14H19BrN2O2/c1-14(2,3)19-13(18)17-7-6-16-12-5-4-11(15)8-10(12)9-17/h4-5,8,16H,6-7,9H2,1-3H3

InChIKey

XTVVPYZXTUZWFG-UHFFFAOYSA-N

Compound name

tert-butyl 7-bromo-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 23
Patents: 326.063 Da
Monoisotopic Mass: 3.1
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]+	327.070276	163.7
[M+Na]+	349.052218	171.9
[M-H]-	325.055724	167.7
[M+NH4]+	344.096823	178.9
[M+K]+	365.026158	165.1
[M+H-H2O]+	309.060260	163.0
[M+HCOO]-	371.061201	175.6
[M+CH3COO]-	385.076851	202.0
[M+Na-2H]-	347.037666	169.1
[M]+	326.06245142	177.1
[M]-	326.06354858	177.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe