CID 163313

Ibuverine

Structural Information

Molecular Formula
C18H26O3
SMILES
CC(C)COC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O
InChI
InChI=1S/C18H26O3/c1-14(2)13-21-17(19)18(20,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3,5-6,9-10,14,16,20H,4,7-8,11-13H2,1-2H3
InChIKey
ARZBHIWSBXERKM-UHFFFAOYSA-N
Compound name
2-methylpropyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

290.1882 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.19548 171.0
[M+Na]+ 313.17742 172.4
[M-H]- 289.18092 174.5
[M+NH4]+ 308.22202 185.0
[M+K]+ 329.15136 169.9
[M+H-H2O]+ 273.18546 163.8
[M+HCOO]- 335.18640 185.5
[M+CH3COO]- 349.20205 199.2
[M+Na-2H]- 311.16287 172.0
[M]+ 290.18765 167.2
[M]- 290.18875 167.2
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