CID 68473

2-bromomesitylene

Structural Information

Molecular Formula
C9H11Br
SMILES
CC1=CC(=C(C(=C1)C)Br)C
InChI
InChI=1S/C9H11Br/c1-6-4-7(2)9(10)8(3)5-6/h4-5H,1-3H3
InChIKey
RRTLQRYOJOSPEA-UHFFFAOYSA-N
Compound name
2-bromo-1,3,5-trimethylbenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

1668
Patents

198.00441 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.01169 132.6
[M+Na]+ 220.99363 146.0
[M-H]- 196.99713 139.8
[M+NH4]+ 216.03823 156.4
[M+K]+ 236.96757 135.2
[M+H-H2O]+ 181.00167 133.7
[M+HCOO]- 243.00261 154.6
[M+CH3COO]- 257.01826 185.3
[M+Na-2H]- 218.97908 140.0
[M]+ 198.00386 152.2
[M]- 198.00496 152.2
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