CID 4943

Propofol

Structural Information

Molecular Formula
C12H18O
SMILES
CC(C)C1=C(C(=CC=C1)C(C)C)O
InChI
InChI=1S/C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9,13H,1-4H3
InChIKey
OLBCVFGFOZPWHH-UHFFFAOYSA-N
Compound name
2,6-di(propan-2-yl)phenol
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

22255
References

40826
Patents

178.13577 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.14305 140.3
[M+Na]+ 201.12499 147.5
[M-H]- 177.12849 143.0
[M+NH4]+ 196.16959 160.4
[M+K]+ 217.09893 145.5
[M+H-H2O]+ 161.13303 135.2
[M+HCOO]- 223.13397 160.7
[M+CH3COO]- 237.14962 183.8
[M+Na-2H]- 199.11044 142.7
[M]+ 178.13522 140.4
[M]- 178.13632 140.4
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