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

37
Patents

261.00146 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.008736 144.6
[M+Na]+ 283.990678 145.3
[M-H]- 259.994184 141.1
[M+NH4]+ 279.035283 160.5
[M+K]+ 299.964618 149.0
[M+H-H2O]+ 243.998720 135.4
[M+HCOO]- 305.999661 163.0
[M+CH3COO]- 320.015311 190.0
[M+Na-2H]- 281.976126 136.5
[M]+ 261.00091142 140.3
[M]- 261.00200858 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