CID 2724607

1-butyl-4-iodobenzene

Structural Information

Molecular Formula
C10H13I
SMILES
CCCCC1=CC=C(C=C1)I
InChI
InChI=1S/C10H13I/c1-2-3-4-9-5-7-10(11)8-6-9/h5-8H,2-4H2,1H3
InChIKey
XILRUONFYBUYIE-UHFFFAOYSA-N
Compound name
1-butyl-4-iodobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

281
Patents

260.0062 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.01348 141.4
[M+Na]+ 282.99542 142.0
[M-H]- 258.99892 137.8
[M+NH4]+ 278.04002 157.8
[M+K]+ 298.96936 145.5
[M+H-H2O]+ 243.00346 132.2
[M+HCOO]- 305.00440 160.2
[M+CH3COO]- 319.02005 187.2
[M+Na-2H]- 280.98087 135.8
[M]+ 260.00565 139.5
[M]- 260.00675 139.5
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