CID 146675081

Vd6a0p3llm

Structural Information

Molecular Formula

C₁₅H₁₄N₂O₅S

SMILES

C1C(C2=CC=CC=C2N(C3=CC=CC=C31)C(=O)N)OS(=O)(=O)O

InChI

InChI=1S/C15H14N2O5S/c16-15(18)17-12-7-3-1-5-10(12)9-14(22-23(19,20)21)11-6-2-4-8-13(11)17/h1-8,14H,9H2,(H2,16,18)(H,19,20,21)

InChIKey

DQCMJSSQBFEDHL-UHFFFAOYSA-N

Compound name

(11-carbamoyl-5,6-dihydrobenzo[b][1]benzazepin-5-yl) hydrogen sulfate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 334.06235 Da
Monoisotopic Mass: 1.1
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]+	335.069626	172.2
[M+Na]+	357.051568	178.4
[M-H]-	333.055074	175.8
[M+NH4]+	352.096173	184.9
[M+K]+	373.025508	180.2
[M+H-H2O]+	317.059610	166.5
[M+HCOO]-	379.060551	184.1
[M+CH3COO]-	393.076201	206.2
[M+Na-2H]-	355.037016	177.3
[M]+	334.06180142	171.6
[M]-	334.06289858	171.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.