CID 103452718

1-(3-methylphenyl)butane-2,3-diol

Structural Information

Molecular Formula
C11H16O2
SMILES
CC1=CC(=CC=C1)CC(C(C)O)O
InChI
InChI=1S/C11H16O2/c1-8-4-3-5-10(6-8)7-11(13)9(2)12/h3-6,9,11-13H,7H2,1-2H3
InChIKey
USBZRVQRZDNYSI-UHFFFAOYSA-N
Compound name
1-(3-methylphenyl)butane-2,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

180.11504 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.12232 140.9
[M+Na]+ 203.10426 146.9
[M-H]- 179.10776 141.8
[M+NH4]+ 198.14886 159.6
[M+K]+ 219.07820 144.8
[M+H-H2O]+ 163.11230 135.6
[M+HCOO]- 225.11324 160.2
[M+CH3COO]- 239.12889 179.0
[M+Na-2H]- 201.08971 143.8
[M]+ 180.11449 139.7
[M]- 180.11559 139.7
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

No patent data available for this compound.