CID 154699667

Ns00117414

Structural Information

Molecular Formula

C₁₂H₁₄ClNO₂

SMILES

CC1CN(CCC2=C1C=C(C=C2)Cl)C(=O)O

InChI

InChI=1S/C12H14ClNO2/c1-8-7-14(12(15)16)5-4-9-2-3-10(13)6-11(8)9/h2-3,6,8H,4-5,7H2,1H3,(H,15,16)

InChIKey

IBYCTQTUVCNSJC-UHFFFAOYSA-N

Compound name

7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 239.0713 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]+	240.078576	146.1
[M+Na]+	262.060518	154.0
[M-H]-	238.064024	149.1
[M+NH4]+	257.105123	163.2
[M+K]+	278.034458	154.1
[M+H-H2O]+	222.068560	140.9
[M+HCOO]-	284.069501	159.0
[M+CH3COO]-	298.085151	190.5
[M+Na-2H]-	260.045966	149.9
[M]+	239.07075142	143.3
[M]-	239.07184858	143.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.