CID 1622575

3245-63-4

Structural Information

Molecular Formula
C13H19BrO
SMILES
CC(C)(C)C1=CC=C(C=C1)OCCCBr
InChI
InChI=1S/C13H19BrO/c1-13(2,3)11-5-7-12(8-6-11)15-10-4-9-14/h5-8H,4,9-10H2,1-3H3
InChIKey
ICMBGLLJDBJDQT-UHFFFAOYSA-N
Compound name
1-(3-bromopropoxy)-4-tert-butylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

270.06192 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.06920 157.4
[M+Na]+ 293.05114 167.8
[M-H]- 269.05464 163.5
[M+NH4]+ 288.09574 178.0
[M+K]+ 309.02508 156.8
[M+H-H2O]+ 253.05918 157.6
[M+HCOO]- 315.06012 176.9
[M+CH3COO]- 329.07577 195.9
[M+Na-2H]- 291.03659 164.2
[M]+ 270.06137 178.5
[M]- 270.06247 178.5
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