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]+ 271.06920 155.6
[M+Na]+ 293.05114 166.3
[M-H]- 269.05464 161.6
[M+NH4]+ 288.09574 176.2
[M+K]+ 309.02508 154.9
[M+H-H2O]+ 253.05918 155.3
[M+HCOO]- 315.06012 176.4
[M+CH3COO]- 329.07577 197.3
[M+Na-2H]- 291.03659 161.2
[M]+ 270.06137 177.4
[M]- 270.06247 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