CID 12271

3-iodoaniline

Structural Information

Molecular Formula

SMILES

C1=CC(=CC(=C1)I)N

InChI

InChI=1S/C6H6IN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2

InChIKey

FFCSRWGYGMRBGD-UHFFFAOYSA-N

Compound name

3-iodoaniline

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 11
References: 3184
Patents: 218.9545 Da
Monoisotopic Mass: 1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	219.96178	130.9
[M+Na]+	241.94372	132.3
[M-H]-	217.94722	127.5
[M+NH4]+	236.98832	148.2
[M+K]+	257.91766	136.2
[M+H-H2O]+	201.95176	122.1
[M+HCOO]-	263.95270	151.3
[M+CH3COO]-	277.96835	179.5
[M+Na-2H]-	239.92917	126.3
[M]+	218.95395	126.0
[M]-	218.95505	126.0

Literature stripe

literature stripe

Patent stripe

patents stripe