CID 12512566

Cyclohept-1-ene-1-carboxylic acid

Structural Information

Molecular Formula

C₈H₁₂O₂

SMILES

C1CCC=C(CC1)C(=O)O

InChI

InChI=1S/C8H12O2/c9-8(10)7-5-3-1-2-4-6-7/h5H,1-4,6H2,(H,9,10)

InChIKey

FNFJZXAWCAEGNI-UHFFFAOYSA-N

Compound name

cycloheptene-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 580
Patents: 140.08372 Da
Monoisotopic Mass: 2.2
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]+	141.090996	123.5
[M+Na]+	163.072938	126.8
[M-H]-	139.076444	126.4
[M+NH4]+	158.117543	142.6
[M+K]+	179.046878	130.3
[M+H-H2O]+	123.080980	119.3
[M+HCOO]-	185.081921	143.0
[M+CH3COO]-	199.097571	172.8
[M+Na-2H]-	161.058386	128.5
[M]+	140.08317142	116.9
[M]-	140.08426858	116.9

Literature stripe

literature stripe

Patent stripe

patents stripe