CID 521059

1-bromo-4-butylbenzene

Structural Information

Molecular Formula
C10H13Br
SMILES
CCCCC1=CC=C(C=C1)Br
InChI
InChI=1S/C10H13Br/c1-2-3-4-9-5-7-10(11)8-6-9/h5-8H,2-4H2,1H3
InChIKey
BRGVKVZXDWGJBX-UHFFFAOYSA-N
Compound name
1-bromo-4-butylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1036
Patents

212.02007 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.02735 139.2
[M+Na]+ 235.00929 150.4
[M-H]- 211.01279 145.5
[M+NH4]+ 230.05389 161.9
[M+K]+ 250.98323 139.4
[M+H-H2O]+ 195.01733 139.7
[M+HCOO]- 257.01827 161.0
[M+CH3COO]- 271.03392 186.0
[M+Na-2H]- 232.99474 147.2
[M]+ 212.01952 158.4
[M]- 212.02062 158.4
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