CID 11020224

(3-bromobutyl)benzene

Structural Information

Molecular Formula
C10H13Br
SMILES
CC(CCC1=CC=CC=C1)Br
InChI
InChI=1S/C10H13Br/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3
InChIKey
BVPCLVMIRNEUBW-UHFFFAOYSA-N
Compound name
3-bromobutylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

185
Patents

212.02007 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.02735 140.8
[M+Na]+ 235.00929 150.8
[M-H]- 211.01279 146.7
[M+NH4]+ 230.05389 163.1
[M+K]+ 250.98323 140.1
[M+H-H2O]+ 195.01733 141.1
[M+HCOO]- 257.01827 161.5
[M+CH3COO]- 271.03392 185.8
[M+Na-2H]- 232.99474 148.1
[M]+ 212.01952 159.0
[M]- 212.02062 159.0
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