CID 68522

(3-bromopropoxy)benzene

Structural Information

Molecular Formula
C9H11BrO
SMILES
C1=CC=C(C=C1)OCCCBr
InChI
InChI=1S/C9H11BrO/c10-7-4-8-11-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKey
NIDWUZTTXGJFNN-UHFFFAOYSA-N
Compound name
3-bromopropoxybenzene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1962
Patents

213.99933 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.006606 138.3
[M+Na]+ 236.988548 148.9
[M-H]- 212.992054 144.3
[M+NH4]+ 232.033153 160.5
[M+K]+ 252.962488 138.6
[M+H-H2O]+ 196.996590 138.6
[M+HCOO]- 258.997531 160.6
[M+CH3COO]- 273.013181 184.0
[M+Na-2H]- 234.973996 147.4
[M]+ 213.99878142 158.2
[M]- 213.99987858 158.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe