CID 10932382

2-(4-tert-butylcyclohexylidene)acetic acid

Structural Information

Molecular Formula
C12H20O2
SMILES
CC(C)(C)C1CCC(=CC(=O)O)CC1
InChI
InChI=1S/C12H20O2/c1-12(2,3)10-6-4-9(5-7-10)8-11(13)14/h8,10H,4-7H2,1-3H3,(H,13,14)
InChIKey
ZFBQFTSUDMDMDU-UHFFFAOYSA-N
Compound name
2-(4-tert-butylcyclohexylidene)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

196.14633 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.153606 146.5
[M+Na]+ 219.135548 151.0
[M-H]- 195.139054 148.0
[M+NH4]+ 214.180153 165.4
[M+K]+ 235.109488 149.0
[M+H-H2O]+ 179.143590 141.9
[M+HCOO]- 241.144531 162.6
[M+CH3COO]- 255.160181 182.1
[M+Na-2H]- 217.120996 148.7
[M]+ 196.14578142 142.0
[M]- 196.14687858 142.0
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