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

7
Patents

170.13068 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.13796 134.3
[M+Na]+ 193.11990 136.7
[M-H]- 169.12340 136.8
[M+NH4]+ 188.16450 154.1
[M+K]+ 209.09384 139.5
[M+H-H2O]+ 153.12794 130.2
[M+HCOO]- 215.12888 151.6
[M+CH3COO]- 229.14453 178.5
[M+Na-2H]- 191.10535 138.3
[M]+ 170.13013 127.2
[M]- 170.13123 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