CID 2801501

4-butyl-1-iodo-2-methylbenzene

Structural Information

Molecular Formula
C11H15I
SMILES
CCCCC1=CC(=C(C=C1)I)C
InChI
InChI=1S/C11H15I/c1-3-4-5-10-6-7-11(12)9(2)8-10/h6-8H,3-5H2,1-2H3
InChIKey
FQXNRBVROUKCMV-UHFFFAOYSA-N
Compound name
4-butyl-1-iodo-2-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

274.02185 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.02913 144.9
[M+Na]+ 297.01107 146.0
[M-H]- 273.01457 141.5
[M+NH4]+ 292.05567 161.0
[M+K]+ 312.98501 149.2
[M+H-H2O]+ 257.01911 135.8
[M+HCOO]- 319.02005 163.3
[M+CH3COO]- 333.03570 191.1
[M+Na-2H]- 294.99652 138.2
[M]+ 274.02130 143.7
[M]- 274.02240 143.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe