CID 21336396

1-(4-bromo-2-methylphenyl)propan-1-one

Structural Information

Molecular Formula
C10H11BrO
SMILES
CCC(=O)C1=C(C=C(C=C1)Br)C
InChI
InChI=1S/C10H11BrO/c1-3-10(12)9-5-4-8(11)6-7(9)2/h4-6H,3H2,1-2H3
InChIKey
YWWIROVCDVQEGO-UHFFFAOYSA-N
Compound name
1-(4-bromo-2-methylphenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

225.99933 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.006606 140.1
[M+Na]+ 248.988548 152.1
[M-H]- 224.992054 146.8
[M+NH4]+ 244.033153 162.4
[M+K]+ 264.962488 141.3
[M+H-H2O]+ 208.996590 140.6
[M+HCOO]- 270.997531 161.3
[M+CH3COO]- 285.013181 188.8
[M+Na-2H]- 246.973996 146.3
[M]+ 225.99878142 159.8
[M]- 225.99987858 159.8
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