CID 23378

1-aminocycloheptanecarboxylic acid

Structural Information

Molecular Formula

C₈H₁₅NO₂

SMILES

C1CCCC(CC1)(C(=O)O)N

InChI

InChI=1S/C8H15NO2/c9-8(7(10)11)5-3-1-2-4-6-8/h1-6,9H2,(H,10,11)

InChIKey

IINRZEIPFQHEAP-UHFFFAOYSA-N

Compound name

1-aminocycloheptane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 2590
Patents: 157.11028 Da
Monoisotopic Mass: -1.3
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]+	158.117556	130.8
[M+Na]+	180.099498	133.2
[M-H]-	156.103004	133.0
[M+NH4]+	175.144103	150.4
[M+K]+	196.073438	136.3
[M+H-H2O]+	140.107540	126.2
[M+HCOO]-	202.108481	149.0
[M+CH3COO]-	216.124131	176.8
[M+Na-2H]-	178.084946	134.9
[M]+	157.10973142	121.3
[M]-	157.11082858	121.3

Literature stripe

literature stripe

Patent stripe

patents stripe