CID 12757489

1-methylcycloheptane-1-carboxylic acid

Structural Information

Molecular Formula
C9H16O2
SMILES
CC1(CCCCCC1)C(=O)O
InChI
InChI=1S/C9H16O2/c1-9(8(10)11)6-4-2-3-5-7-9/h2-7H2,1H3,(H,10,11)
InChIKey
GULLOFXXKJRCMW-UHFFFAOYSA-N
Compound name
1-methylcycloheptane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

101
Patents

156.11504 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.122316 130.0
[M+Na]+ 179.104258 132.8
[M-H]- 155.107764 132.6
[M+NH4]+ 174.148863 150.2
[M+K]+ 195.078198 135.7
[M+H-H2O]+ 139.112300 126.0
[M+HCOO]- 201.113241 147.6
[M+CH3COO]- 215.128891 175.6
[M+Na-2H]- 177.089706 134.4
[M]+ 156.11449142 122.5
[M]- 156.11558858 122.5
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