CID 12667938

76842-13-2

Structural Information

Molecular Formula
C9H12IN
SMILES
CC(C)C1=C(C=CC(=C1)I)N
InChI
InChI=1S/C9H12IN/c1-6(2)8-5-7(10)3-4-9(8)11/h3-6H,11H2,1-2H3
InChIKey
DWQGELZWNCZPIP-UHFFFAOYSA-N
Compound name
4-iodo-2-propan-2-ylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

261.00146 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.00874 144.6
[M+Na]+ 283.99068 145.3
[M-H]- 259.99418 141.1
[M+NH4]+ 279.03528 160.5
[M+K]+ 299.96462 149.0
[M+H-H2O]+ 243.99872 135.4
[M+HCOO]- 305.99966 163.0
[M+CH3COO]- 320.01531 190.0
[M+Na-2H]- 281.97613 136.5
[M]+ 261.00091 140.3
[M]- 261.00201 140.3
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