CID 97012

3-iodobenzylamine

Structural Information

Molecular Formula
C7H8IN
SMILES
C1=CC(=CC(=C1)I)CN
InChI
InChI=1S/C7H8IN/c8-7-3-1-2-6(4-7)5-9/h1-4H,5,9H2
InChIKey
LQLOGZQVKUNBRX-UHFFFAOYSA-N
Compound name
(3-iodophenyl)methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

1281
Patents

232.97015 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.97743 135.9
[M+Na]+ 255.95937 136.8
[M-H]- 231.96287 132.3
[M+NH4]+ 251.00397 152.6
[M+K]+ 271.93331 140.5
[M+H-H2O]+ 215.96741 126.7
[M+HCOO]- 277.96835 155.8
[M+CH3COO]- 291.98400 182.4
[M+Na-2H]- 253.94482 130.7
[M]+ 232.96960 131.2
[M]- 232.97070 131.2
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