CID 102754

(2-bromopropyl)benzene

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

446
Patents

198.00441 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.011686 136.0
[M+Na]+ 220.993628 146.5
[M-H]- 196.997134 142.2
[M+NH4]+ 216.038233 158.9
[M+K]+ 236.967568 136.1
[M+H-H2O]+ 181.001670 136.6
[M+HCOO]- 243.002611 157.1
[M+CH3COO]- 257.018261 182.9
[M+Na-2H]- 218.979076 144.0
[M]+ 198.00386142 153.9
[M]- 198.00495858 153.9
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