CID 65389733

1-ethylcycloheptane-1-carboxylic acid

Structural Information

Molecular Formula
C10H18O2
SMILES
CCC1(CCCCCC1)C(=O)O
InChI
InChI=1S/C10H18O2/c1-2-10(9(11)12)7-5-3-4-6-8-10/h2-8H2,1H3,(H,11,12)
InChIKey
OEWCRHJFTRBYNG-UHFFFAOYSA-N
Compound name
1-ethylcycloheptane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
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 134.3
[M+Na]+ 193.119898 136.7
[M-H]- 169.123404 136.8
[M+NH4]+ 188.164503 154.1
[M+K]+ 209.093838 139.5
[M+H-H2O]+ 153.127940 130.2
[M+HCOO]- 215.128881 151.6
[M+CH3COO]- 229.144531 178.5
[M+Na-2H]- 191.105346 138.3
[M]+ 170.13013142 127.2
[M]- 170.13122858 127.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe