CID 570684

1-(2-bromoethyl)-3-methylbenzene

Structural Information

Molecular Formula
C9H11Br
SMILES
CC1=CC(=CC=C1)CCBr
InChI
InChI=1S/C9H11Br/c1-8-3-2-4-9(7-8)5-6-10/h2-4,7H,5-6H2,1H3
InChIKey
STQJFINZGUXVEX-UHFFFAOYSA-N
Compound name
1-(2-bromoethyl)-3-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

298
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 134.5
[M+Na]+ 220.993628 146.1
[M-H]- 196.997134 141.0
[M+NH4]+ 216.038233 157.7
[M+K]+ 236.967568 135.4
[M+H-H2O]+ 181.001670 135.3
[M+HCOO]- 243.002611 156.6
[M+CH3COO]- 257.018261 183.2
[M+Na-2H]- 218.979076 143.1
[M]+ 198.00386142 153.4
[M]- 198.00495858 153.4
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