CID 141334

3,5-dimethylbenzyl bromide

Structural Information

Molecular Formula
C9H11Br
SMILES
CC1=CC(=CC(=C1)CBr)C
InChI
InChI=1S/C9H11Br/c1-7-3-8(2)5-9(4-7)6-10/h3-5H,6H2,1-2H3
InChIKey
QXDHXCVJGBTQMK-UHFFFAOYSA-N
Compound name
1-(bromomethyl)-3,5-dimethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1003
Patents

198.00441 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.011686 133.6
[M+Na]+ 220.993628 146.1
[M-H]- 196.997134 140.5
[M+NH4]+ 216.038233 157.2
[M+K]+ 236.967568 135.3
[M+H-H2O]+ 181.001670 134.5
[M+HCOO]- 243.002611 155.7
[M+CH3COO]- 257.018261 184.2
[M+Na-2H]- 218.979076 141.6
[M]+ 198.00386142 152.8
[M]- 198.00495858 152.8
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