CID 4169398

2-(4-methylcyclohexylidene)acetic acid

Structural Information

Molecular Formula
C9H14O2
SMILES
CC1CCC(=CC(=O)O)CC1
InChI
InChI=1S/C9H14O2/c1-7-2-4-8(5-3-7)6-9(10)11/h6-7H,2-5H2,1H3,(H,10,11)
InChIKey
GHWHMSBKFOPPFM-UHFFFAOYSA-N
Compound name
2-(4-methylcyclohexylidene)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

154.09938 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.10666 133.7
[M+Na]+ 177.08860 138.9
[M-H]- 153.09210 135.3
[M+NH4]+ 172.13320 154.0
[M+K]+ 193.06254 137.1
[M+H-H2O]+ 137.09664 128.8
[M+HCOO]- 199.09758 152.3
[M+CH3COO]- 213.11323 173.3
[M+Na-2H]- 175.07405 136.6
[M]+ 154.09883 128.6
[M]- 154.09993 128.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe