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

22312
References

40048
Patents

178.13577 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.143046 140.3
[M+Na]+ 201.124988 147.5
[M-H]- 177.128494 143.0
[M+NH4]+ 196.169593 160.4
[M+K]+ 217.098928 145.5
[M+H-H2O]+ 161.133030 135.2
[M+HCOO]- 223.133971 160.7
[M+CH3COO]- 237.149621 183.8
[M+Na-2H]- 199.110436 142.7
[M]+ 178.13522142 140.4
[M]- 178.13631858 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