CID 3340577

3-(2-methylbenzyloxy)-1,2-propanediol

Structural Information

Molecular Formula
C11H16O3
SMILES
CC1=CC=CC=C1COCC(CO)O
InChI
InChI=1S/C11H16O3/c1-9-4-2-3-5-10(9)7-14-8-11(13)6-12/h2-5,11-13H,6-8H2,1H3
InChIKey
PYDFXJCTDLAHDG-UHFFFAOYSA-N
Compound name
3-[(2-methylphenyl)methoxy]propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

196.10994 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.11722 143.8
[M+Na]+ 219.09916 150.0
[M-H]- 195.10266 144.5
[M+NH4]+ 214.14376 161.9
[M+K]+ 235.07310 147.9
[M+H-H2O]+ 179.10720 138.1
[M+HCOO]- 241.10814 164.3
[M+CH3COO]- 255.12379 180.2
[M+Na-2H]- 217.08461 147.9
[M]+ 196.10939 144.7
[M]- 196.11049 144.7
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