CID 215343

1-(3,4-dihydro-2h-1,5-benzodioxepin-7-yl)propan-1-ol

Structural Information

Molecular Formula
C12H16O3
SMILES
CCC(C1=CC2=C(C=C1)OCCCO2)O
InChI
InChI=1S/C12H16O3/c1-2-10(13)9-4-5-11-12(8-9)15-7-3-6-14-11/h4-5,8,10,13H,2-3,6-7H2,1H3
InChIKey
KEHJQAQDJPWHJF-UHFFFAOYSA-N
Compound name
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

208.10994 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.11722 140.2
[M+Na]+ 231.09916 144.4
[M-H]- 207.10266 145.3
[M+NH4]+ 226.14376 155.6
[M+K]+ 247.07310 148.7
[M+H-H2O]+ 191.10720 135.7
[M+HCOO]- 253.10814 156.7
[M+CH3COO]- 267.12379 185.8
[M+Na-2H]- 229.08461 147.2
[M]+ 208.10939 137.5
[M]- 208.11049 137.5
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