CID 15091

Cycloheptanecarboxylic acid

Structural Information

Molecular Formula

C₈H₁₄O₂

SMILES

C1CCCC(CC1)C(=O)O

InChI

InChI=1S/C8H14O2/c9-8(10)7-5-3-1-2-4-6-7/h7H,1-6H2,(H,9,10)

InChIKey

VZFUCHSFHOYXIS-UHFFFAOYSA-N

Compound name

cycloheptanecarboxylic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 20353
Patents: 142.09938 Da
Monoisotopic Mass: 2.4
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]+	143.106656	125.2
[M+Na]+	165.088598	127.5
[M-H]-	141.092104	127.7
[M+NH4]+	160.133203	144.1
[M+K]+	181.062538	131.0
[M+H-H2O]+	125.096640	120.9
[M+HCOO]-	187.097581	143.2
[M+CH3COO]-	201.113231	173.2
[M+Na-2H]-	163.074046	129.2
[M]+	142.09883142	117.2
[M]-	142.09992858	117.2

Literature stripe

literature stripe

Patent stripe

patents stripe