CID 96701

1,3-bis(2-methylphenoxy)propan-2-ol

Structural Information

Molecular Formula
C17H20O3
SMILES
CC1=CC=CC=C1OCC(COC2=CC=CC=C2C)O
InChI
InChI=1S/C17H20O3/c1-13-7-3-5-9-16(13)19-11-15(18)12-20-17-10-6-4-8-14(17)2/h3-10,15,18H,11-12H2,1-2H3
InChIKey
GZSFOYFMSYYKJH-UHFFFAOYSA-N
Compound name
1,3-bis(2-methylphenoxy)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

10
Patents

272.14124 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.14852 163.8
[M+Na]+ 295.13046 170.0
[M-H]- 271.13396 169.0
[M+NH4]+ 290.17506 179.3
[M+K]+ 311.10440 166.8
[M+H-H2O]+ 255.13850 156.0
[M+HCOO]- 317.13944 185.2
[M+CH3COO]- 331.15509 197.7
[M+Na-2H]- 293.11591 167.1
[M]+ 272.14069 166.4
[M]- 272.14179 166.4
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