CID 227401

2-cycloheptylacetic acid

Structural Information

Molecular Formula
C9H16O2
SMILES
C1CCCC(CC1)CC(=O)O
InChI
InChI=1S/C9H16O2/c10-9(11)7-8-5-3-1-2-4-6-8/h8H,1-7H2,(H,10,11)
InChIKey
DQNWKASPZFJVMJ-UHFFFAOYSA-N
Compound name
2-cycloheptylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

328
Patents

156.11504 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.122316 129.7
[M+Na]+ 179.104258 131.6
[M-H]- 155.107764 132.0
[M+NH4]+ 174.148863 148.0
[M+K]+ 195.078198 134.8
[M+H-H2O]+ 139.112300 125.2
[M+HCOO]- 201.113241 147.3
[M+CH3COO]- 215.128891 176.0
[M+Na-2H]- 177.089706 133.1
[M]+ 156.11449142 122.0
[M]- 156.11558858 122.0
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