CID 562384

(1-bromopropyl)benzene

Structural Information

Molecular Formula
C9H11Br
SMILES
CCC(C1=CC=CC=C1)Br
InChI
InChI=1S/C9H11Br/c1-2-9(10)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3
InChIKey
XJSUFXFSUACKAT-UHFFFAOYSA-N
Compound name
1-bromopropylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1263
Patents

198.00441 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.01169 136.0
[M+Na]+ 220.99363 146.5
[M-H]- 196.99713 142.2
[M+NH4]+ 216.03823 158.9
[M+K]+ 236.96757 136.1
[M+H-H2O]+ 181.00167 136.6
[M+HCOO]- 243.00261 157.1
[M+CH3COO]- 257.01826 182.9
[M+Na-2H]- 218.97908 144.0
[M]+ 198.00386 153.9
[M]- 198.00496 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