CID 637958

1-tert-butyl-3-iodobenzene

Structural Information

Molecular Formula
C10H13I
SMILES
CC(C)(C)C1=CC(=CC=C1)I
InChI
InChI=1S/C10H13I/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7H,1-3H3
InChIKey
DZOSRDFXDIXEEL-UHFFFAOYSA-N
Compound name
1-tert-butyl-3-iodobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

246
Patents

260.0062 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.01348 141.5
[M+Na]+ 282.99542 142.7
[M-H]- 258.99892 138.4
[M+NH4]+ 278.04002 158.2
[M+K]+ 298.96936 146.6
[M+H-H2O]+ 243.00346 133.1
[M+HCOO]- 305.00440 158.9
[M+CH3COO]- 319.02005 186.9
[M+Na-2H]- 280.98087 136.5
[M]+ 260.00565 139.2
[M]- 260.00675 139.2
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