CID 6481706

Schembl9513950

Structural Information

Molecular Formula

C₁₅H₁₄N₂OS

SMILES

C1C(SC2=CC=CC=C2N=C1NO)C3=CC=CC=C3

InChI

InChI=1S/C15H14N2OS/c18-17-15-10-14(11-6-2-1-3-7-11)19-13-9-5-4-8-12(13)16-15/h1-9,14,18H,10H2,(H,16,17)

InChIKey

NAWFOASPXOPUIV-UHFFFAOYSA-N

Compound name

N-(2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-yl)hydroxylamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 270.08267 Da
Monoisotopic Mass: 2.4
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]+	271.089946	160.6
[M+Na]+	293.071888	166.4
[M-H]-	269.075394	166.5
[M+NH4]+	288.116493	175.2
[M+K]+	309.045828	165.8
[M+H-H2O]+	253.079930	153.9
[M+HCOO]-	315.080871	176.0
[M+CH3COO]-	329.096521	171.0
[M+Na-2H]-	291.057336	165.5
[M]+	270.08212142	156.7
[M]-	270.08321858	156.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe