CID 561079

3-(benzyloxy)butan-2-ol

Structural Information

Molecular Formula
C11H16O2
SMILES
CC(C(C)OCC1=CC=CC=C1)O
InChI
InChI=1S/C11H16O2/c1-9(12)10(2)13-8-11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3
InChIKey
VQEAOBYESZEWRQ-UHFFFAOYSA-N
Compound name
3-phenylmethoxybutan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

180.11504 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.12232 141.0
[M+Na]+ 203.10426 146.6
[M-H]- 179.10776 142.9
[M+NH4]+ 198.14886 160.2
[M+K]+ 219.07820 145.3
[M+H-H2O]+ 163.11230 135.2
[M+HCOO]- 225.11324 161.9
[M+CH3COO]- 239.12889 180.5
[M+Na-2H]- 201.08971 145.1
[M]+ 180.11449 141.4
[M]- 180.11559 141.4
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