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

285
Patents

212.02007 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.027346 139.8
[M+Na]+ 235.009288 150.8
[M-H]- 211.012794 146.2
[M+NH4]+ 230.053893 162.4
[M+K]+ 250.983228 140.1
[M+H-H2O]+ 195.017330 140.4
[M+HCOO]- 257.018271 160.6
[M+CH3COO]- 271.033921 186.8
[M+Na-2H]- 232.994736 146.6
[M]+ 212.01952142 158.4
[M]- 212.02061858 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