CID 12648157

3-(3-bromopropyl)phenol

Structural Information

Molecular Formula
C9H11BrO
SMILES
C1=CC(=CC(=C1)O)CCCBr
InChI
InChI=1S/C9H11BrO/c10-6-2-4-8-3-1-5-9(11)7-8/h1,3,5,7,11H,2,4,6H2
InChIKey
LNLVJOYNKHNXMX-UHFFFAOYSA-N
Compound name
3-(3-bromopropyl)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

213.99933 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.00661 138.7
[M+Na]+ 236.98855 149.7
[M-H]- 212.99205 143.7
[M+NH4]+ 232.03315 160.5
[M+K]+ 252.96249 138.3
[M+H-H2O]+ 196.99659 139.2
[M+HCOO]- 258.99753 159.4
[M+CH3COO]- 273.01318 182.4
[M+Na-2H]- 234.97400 146.6
[M]+ 213.99878 157.0
[M]- 213.99988 157.0
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