CID 3021135

1-butoxy-3-(phenylmethoxy)propan-2-ol

Structural Information

Molecular Formula
C14H22O3
SMILES
CCCCOCC(COCC1=CC=CC=C1)O
InChI
InChI=1S/C14H22O3/c1-2-3-9-16-11-14(15)12-17-10-13-7-5-4-6-8-13/h4-8,14-15H,2-3,9-12H2,1H3
InChIKey
ZMOVOCVQXFKQEA-UHFFFAOYSA-N
Compound name
1-butoxy-3-phenylmethoxypropan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

238.15689 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.164166 157.7
[M+Na]+ 261.146108 162.1
[M-H]- 237.149614 158.9
[M+NH4]+ 256.190713 174.5
[M+K]+ 277.120048 160.1
[M+H-H2O]+ 221.154150 150.9
[M+HCOO]- 283.155091 178.8
[M+CH3COO]- 297.170741 190.6
[M+Na-2H]- 259.131556 161.4
[M]+ 238.15634142 161.2
[M]- 238.15743858 161.2
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