CID 129011985

1421747-19-4

Structural Information

Molecular Formula

C₁₁H₁₄ClNO

SMILES

C[C@H]1CN(CCC2=C1C=C(C=C2)Cl)O

InChI

InChI=1S/C11H14ClNO/c1-8-7-13(14)5-4-9-2-3-10(12)6-11(8)9/h2-3,6,8,14H,4-5,7H2,1H3/t8-/m0/s1

InChIKey

OBKJFJJRKLOMQV-QMMMGPOBSA-N

Compound name

(5R)-7-chloro-3-hydroxy-5-methyl-1,2,4,5-tetrahydro-3-benzazepine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 211.07639 Da
Monoisotopic Mass: 2.7
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]+	212.083666	140.4
[M+Na]+	234.065608	148.6
[M-H]-	210.069114	143.3
[M+NH4]+	229.110213	158.7
[M+K]+	250.039548	148.3
[M+H-H2O]+	194.073650	135.2
[M+HCOO]-	256.074591	154.1
[M+CH3COO]-	270.090241	152.5
[M+Na-2H]-	232.051056	145.7
[M]+	211.07584142	137.1
[M]-	211.07693858	137.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.