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]+ 215.006606 138.7
[M+Na]+ 236.988548 149.7
[M-H]- 212.992054 143.7
[M+NH4]+ 232.033153 160.5
[M+K]+ 252.962488 138.3
[M+H-H2O]+ 196.996590 139.2
[M+HCOO]- 258.997531 159.4
[M+CH3COO]- 273.013181 182.4
[M+Na-2H]- 234.973996 146.6
[M]+ 213.99878142 157.0
[M]- 213.99987858 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