CID 43141605

4-bromo-2-(bromomethyl)-1-(pentyloxy)benzene

Structural Information

Molecular Formula
C12H16Br2O
SMILES
CCCCCOC1=C(C=C(C=C1)Br)CBr
InChI
InChI=1S/C12H16Br2O/c1-2-3-4-7-15-12-6-5-11(14)8-10(12)9-13/h5-6,8H,2-4,7,9H2,1H3
InChIKey
KKPGDCKZGNUXSL-UHFFFAOYSA-N
Compound name
4-bromo-2-(bromomethyl)-1-pentoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.9568 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.96408 152.5
[M+Na]+ 356.94602 162.6
[M-H]- 332.94952 158.9
[M+NH4]+ 351.99062 170.9
[M+K]+ 372.91996 146.9
[M+H-H2O]+ 316.95406 160.1
[M+HCOO]- 378.95500 168.3
[M+CH3COO]- 392.97065 210.0
[M+Na-2H]- 354.93147 158.4
[M]+ 333.95625 188.7
[M]- 333.95735 188.7
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

No patent data available for this compound.