CID 59949948

91978-94-8

Structural Information

Molecular Formula
C8H8BrCl
SMILES
CC1=CC(=C(C=C1)Cl)CBr
InChI
InChI=1S/C8H8BrCl/c1-6-2-3-8(10)7(4-6)5-9/h2-4H,5H2,1H3
InChIKey
POHFEJVKQQYINK-UHFFFAOYSA-N
Compound name
2-(bromomethyl)-1-chloro-4-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

217.94978 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.95706 134.3
[M+Na]+ 240.93900 148.2
[M-H]- 216.94250 141.1
[M+NH4]+ 235.98360 157.9
[M+K]+ 256.91294 135.5
[M+H-H2O]+ 200.94704 136.1
[M+HCOO]- 262.94798 152.3
[M+CH3COO]- 276.96363 185.0
[M+Na-2H]- 238.92445 142.4
[M]+ 217.94923 154.9
[M]- 217.95033 154.9
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