CID 15166401

50837-53-1

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

259
Patents

198.00441 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.01169 133.6
[M+Na]+ 220.99363 146.1
[M-H]- 196.99713 140.5
[M+NH4]+ 216.03823 157.2
[M+K]+ 236.96757 135.3
[M+H-H2O]+ 181.00167 134.5
[M+HCOO]- 243.00261 155.7
[M+CH3COO]- 257.01826 184.2
[M+Na-2H]- 218.97908 141.6
[M]+ 198.00386 152.8
[M]- 198.00496 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