CID 21888994

1-propylcyclohexane-1-carboxylic acid

Structural Information

Molecular Formula
C10H18O2
SMILES
CCCC1(CCCCC1)C(=O)O
InChI
InChI=1S/C10H18O2/c1-2-6-10(9(11)12)7-4-3-5-8-10/h2-8H2,1H3,(H,11,12)
InChIKey
ZVBMXGLAFRTOJS-UHFFFAOYSA-N
Compound name
1-propylcyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

318
Patents

170.13068 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.137956 140.1
[M+Na]+ 193.119898 144.5
[M-H]- 169.123404 141.5
[M+NH4]+ 188.164503 161.5
[M+K]+ 209.093838 143.3
[M+H-H2O]+ 153.127940 135.5
[M+HCOO]- 215.128881 158.1
[M+CH3COO]- 229.144531 176.4
[M+Na-2H]- 191.105346 144.2
[M]+ 170.13013142 136.1
[M]- 170.13122858 136.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe