CID 3071491

Brn 5336282

Structural Information

Molecular Formula
C13H18O3
SMILES
CCC(C1=CC2=C(C=C1)OCCCCO2)O
InChI
InChI=1S/C13H18O3/c1-2-11(14)10-5-6-12-13(9-10)16-8-4-3-7-15-12/h5-6,9,11,14H,2-4,7-8H2,1H3
InChIKey
AAZPNFRKNXUPHX-UHFFFAOYSA-N
Compound name
1-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

222.1256 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.13288 153.2
[M+Na]+ 245.11482 157.4
[M-H]- 221.11832 155.2
[M+NH4]+ 240.15942 160.5
[M+K]+ 261.08876 158.3
[M+H-H2O]+ 205.12286 149.5
[M+HCOO]- 267.12380 160.5
[M+CH3COO]- 281.13945 223.8
[M+Na-2H]- 243.10027 154.2
[M]+ 222.12505 152.9
[M]- 222.12615 152.9
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.