CID 259668

1-bromo-4-phenylbutane

Structural Information

Molecular Formula
C10H13Br
SMILES
C1=CC=C(C=C1)CCCCBr
InChI
InChI=1S/C10H13Br/c11-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2
InChIKey
XPBQQAHIVODAIC-UHFFFAOYSA-N
Compound name
4-bromobutylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1467
Patents

212.02007 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.02735 139.9
[M+Na]+ 235.00929 150.3
[M-H]- 211.01279 145.8
[M+NH4]+ 230.05389 162.3
[M+K]+ 250.98323 139.2
[M+H-H2O]+ 195.01733 140.3
[M+HCOO]- 257.01827 161.7
[M+CH3COO]- 271.03392 185.0
[M+Na-2H]- 232.99474 148.6
[M]+ 212.01952 158.8
[M]- 212.02062 158.8
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