CID 6446426

58344-97-1

Structural Information

Molecular Formula
C14H17BrO3
SMILES
CC(C)(C)C(/C=C/C1=CC2=C(C=C1Br)OCO2)O
InChI
InChI=1S/C14H17BrO3/c1-14(2,3)13(16)5-4-9-6-11-12(7-10(9)15)18-8-17-11/h4-7,13,16H,8H2,1-3H3/b5-4+
InChIKey
OQUITDMXNKWHMX-SNAWJCMRSA-N
Compound name
(E)-1-(6-bromo-1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.0361 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.04338 170.9
[M+Na]+ 335.02532 181.4
[M-H]- 311.02882 177.8
[M+NH4]+ 330.06992 189.3
[M+K]+ 350.99926 172.1
[M+H-H2O]+ 295.03336 172.0
[M+HCOO]- 357.03430 185.6
[M+CH3COO]- 371.04995 198.6
[M+Na-2H]- 333.01077 176.1
[M]+ 312.03555 191.4
[M]- 312.03665 191.4
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.