CID 129957507

7-bromo-5-methyl-3,4-dihydronaphthalen-1(2h)-one

Structural Information

Molecular Formula
C11H11BrO
SMILES
CC1=CC(=CC2=C1CCCC2=O)Br
InChI
InChI=1S/C11H11BrO/c1-7-5-8(12)6-10-9(7)3-2-4-11(10)13/h5-6H,2-4H2,1H3
InChIKey
XYMHMSDGNPBBLE-UHFFFAOYSA-N
Compound name
7-bromo-5-methyl-3,4-dihydro-2H-naphthalen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

237.99933 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.006606 143.6
[M+Na]+ 260.988548 155.5
[M-H]- 236.992054 150.9
[M+NH4]+ 256.033153 166.4
[M+K]+ 276.962488 144.3
[M+H-H2O]+ 220.996590 144.3
[M+HCOO]- 282.997531 162.5
[M+CH3COO]- 297.013181 190.1
[M+Na-2H]- 258.973996 150.7
[M]+ 237.99878142 160.7
[M]- 237.99987858 160.7
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