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

100
Patents

156.11504 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.12232 130.0
[M+Na]+ 179.10426 132.8
[M-H]- 155.10776 132.6
[M+NH4]+ 174.14886 150.2
[M+K]+ 195.07820 135.7
[M+H-H2O]+ 139.11230 126.0
[M+HCOO]- 201.11324 147.6
[M+CH3COO]- 215.12889 175.6
[M+Na-2H]- 177.08971 134.4
[M]+ 156.11449 122.5
[M]- 156.11559 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