CID 18754991

1-bromo-3-isobutylbenzene

Structural Information

Molecular Formula
C10H13Br
SMILES
CC(C)CC1=CC(=CC=C1)Br
InChI
InChI=1S/C10H13Br/c1-8(2)6-9-4-3-5-10(11)7-9/h3-5,7-8H,6H2,1-2H3
InChIKey
YSJTXBKDIUSLGN-UHFFFAOYSA-N
Compound name
1-bromo-3-(2-methylpropyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

267
Patents

212.02007 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.02735 139.8
[M+Na]+ 235.00929 150.8
[M-H]- 211.01279 146.2
[M+NH4]+ 230.05389 162.4
[M+K]+ 250.98323 140.1
[M+H-H2O]+ 195.01733 140.4
[M+HCOO]- 257.01827 160.6
[M+CH3COO]- 271.03392 186.8
[M+Na-2H]- 232.99474 146.6
[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

No literature data available for this compound.

Patent stripe

patents stripe