CID 3070533

Brn 5090888

Structural Information

Molecular Formula
C17H19BrO3
SMILES
CC1=C(C2(CCCCC2)OC1=O)C(C3=CC=C(C=C3)Br)O
InChI
InChI=1S/C17H19BrO3/c1-11-14(15(19)12-5-7-13(18)8-6-12)17(21-16(11)20)9-3-2-4-10-17/h5-8,15,19H,2-4,9-10H2,1H3
InChIKey
JUQGHCALPJHCNK-UHFFFAOYSA-N
Compound name
4-[(4-bromophenyl)-hydroxymethyl]-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.05176 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.05904 177.9
[M+Na]+ 373.04098 187.0
[M-H]- 349.04448 188.1
[M+NH4]+ 368.08558 196.7
[M+K]+ 389.01492 176.7
[M+H-H2O]+ 333.04902 178.2
[M+HCOO]- 395.04996 192.8
[M+CH3COO]- 409.06561 204.2
[M+Na-2H]- 371.02643 179.7
[M]+ 350.05121 193.5
[M]- 350.05231 193.5
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

No patent data available for this compound.