CID 3070525

Brn 5090893

Structural Information

Molecular Formula
C17H17BrO3
SMILES
CC1=C(C2(CCCCC2)OC1=O)C(=O)C3=CC=C(C=C3)Br
InChI
InChI=1S/C17H17BrO3/c1-11-14(15(19)12-5-7-13(18)8-6-12)17(21-16(11)20)9-3-2-4-10-17/h5-8H,2-4,9-10H2,1H3
InChIKey
FAGGQHWQISDIGE-UHFFFAOYSA-N
Compound name
4-(4-bromobenzoyl)-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

348.0361 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.04338 175.7
[M+Na]+ 371.02532 185.6
[M-H]- 347.02882 187.2
[M+NH4]+ 366.06992 195.2
[M+K]+ 386.99926 175.5
[M+H-H2O]+ 331.03336 175.9
[M+HCOO]- 393.03430 192.3
[M+CH3COO]- 407.04995 205.8
[M+Na-2H]- 369.01077 178.0
[M]+ 348.03555 192.4
[M]- 348.03665 192.4
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.