CID 570680

6529-51-7

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

553
Patents

198.00441 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.01169 134.5
[M+Na]+ 220.99363 146.1
[M-H]- 196.99713 141.0
[M+NH4]+ 216.03823 157.7
[M+K]+ 236.96757 135.4
[M+H-H2O]+ 181.00167 135.3
[M+HCOO]- 243.00261 156.6
[M+CH3COO]- 257.01826 183.2
[M+Na-2H]- 218.97908 143.1
[M]+ 198.00386 153.4
[M]- 198.00496 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

literature stripe

Patent stripe

patents stripe