CID 522160

2-bromo-1,3-diethylbenzene

Structural Information

Molecular Formula
C10H13Br
SMILES
CCC1=C(C(=CC=C1)CC)Br
InChI
InChI=1S/C10H13Br/c1-3-8-6-5-7-9(4-2)10(8)11/h5-7H,3-4H2,1-2H3
InChIKey
FPWGIABDOFXETH-UHFFFAOYSA-N
Compound name
2-bromo-1,3-diethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

172
Patents

212.02007 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.02735 138.3
[M+Na]+ 235.00929 150.4
[M-H]- 211.01279 145.0
[M+NH4]+ 230.05389 161.3
[M+K]+ 250.98323 139.4
[M+H-H2O]+ 195.01733 139.0
[M+HCOO]- 257.01827 160.1
[M+CH3COO]- 271.03392 187.0
[M+Na-2H]- 232.99474 145.7
[M]+ 212.01952 157.9
[M]- 212.02062 157.9
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