CID 136374

1-bromo-4-propylbenzene

Structural Information

Molecular Formula
C9H11Br
SMILES
CCCC1=CC=C(C=C1)Br
InChI
InChI=1S/C9H11Br/c1-2-3-8-4-6-9(10)7-5-8/h4-7H,2-3H2,1H3
InChIKey
NUPWGLKBGVNSJX-UHFFFAOYSA-N
Compound name
1-bromo-4-propylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1322
Patents

198.00441 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.011686 134.5
[M+Na]+ 220.993628 146.1
[M-H]- 196.997134 141.0
[M+NH4]+ 216.038233 157.7
[M+K]+ 236.967568 135.4
[M+H-H2O]+ 181.001670 135.3
[M+HCOO]- 243.002611 156.6
[M+CH3COO]- 257.018261 183.2
[M+Na-2H]- 218.979076 143.1
[M]+ 198.00386142 153.4
[M]- 198.00495858 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