CID 12492649

(2-bromopropan-2-yl)benzene

Structural Information

Molecular Formula
C9H11Br
SMILES
CC(C)(C1=CC=CC=C1)Br
InChI
InChI=1S/C9H11Br/c1-9(2,10)8-6-4-3-5-7-8/h3-7H,1-2H3
InChIKey
WSFSJXBURLJOFD-UHFFFAOYSA-N
Compound name
2-bromopropan-2-ylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

544
Patents

198.00441 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.011686 136.1
[M+Na]+ 220.993628 147.3
[M-H]- 196.997134 142.5
[M+NH4]+ 216.038233 159.2
[M+K]+ 236.967568 136.9
[M+H-H2O]+ 181.001670 137.2
[M+HCOO]- 243.002611 156.7
[M+CH3COO]- 257.018261 182.5
[M+Na-2H]- 218.979076 145.8
[M]+ 198.00386142 154.2
[M]- 198.00495858 154.2
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