CID 59382369

4-(bromomethyl)-2-(4-methoxybutyl)-1-methylbenzene

Structural Information

Molecular Formula
C13H19BrO
SMILES
CC1=C(C=C(C=C1)CBr)CCCCOC
InChI
InChI=1S/C13H19BrO/c1-11-6-7-12(10-14)9-13(11)5-3-4-8-15-2/h6-7,9H,3-5,8,10H2,1-2H3
InChIKey
MGDCZISIPUUHBH-UHFFFAOYSA-N
Compound name
4-(bromomethyl)-2-(4-methoxybutyl)-1-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

270.06192 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.069196 155.6
[M+Na]+ 293.051138 166.3
[M-H]- 269.054644 161.6
[M+NH4]+ 288.095743 176.2
[M+K]+ 309.025078 154.9
[M+H-H2O]+ 253.059180 155.3
[M+HCOO]- 315.060121 176.4
[M+CH3COO]- 329.075771 197.3
[M+Na-2H]- 291.036586 161.2
[M]+ 270.06137142 177.4
[M]- 270.06246858 177.4
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