CID 12776996

1-(3-bromopropyl)-4-methoxybenzene

Structural Information

Molecular Formula
C10H13BrO
SMILES
COC1=CC=C(C=C1)CCCBr
InChI
InChI=1S/C10H13BrO/c1-12-10-6-4-9(5-7-10)3-2-8-11/h4-7H,2-3,8H2,1H3
InChIKey
CPHLODVMQBMDNC-UHFFFAOYSA-N
Compound name
1-(3-bromopropyl)-4-methoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

272
Patents

228.01498 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.022256 142.3
[M+Na]+ 251.004198 153.4
[M-H]- 227.007704 148.5
[M+NH4]+ 246.048803 164.3
[M+K]+ 266.978138 142.8
[M+H-H2O]+ 211.012240 142.5
[M+HCOO]- 273.013181 164.2
[M+CH3COO]- 287.028831 187.8
[M+Na-2H]- 248.989646 150.2
[M]+ 228.01443142 162.8
[M]- 228.01552858 162.8
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