CID 485404

Benzenemethanamine, n-ethyl-3-iodo-

Structural Information

Molecular Formula
C9H12IN
SMILES
CCNCC1=CC(=CC=C1)I
InChI
InChI=1S/C9H12IN/c1-2-11-7-8-4-3-5-9(10)6-8/h3-6,11H,2,7H2,1H3
InChIKey
ZTWPXWGSUQMMGY-UHFFFAOYSA-N
Compound name
N-[(3-iodophenyl)methyl]ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

261.00146 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.00874 144.0
[M+Na]+ 283.99068 144.1
[M-H]- 259.99418 140.5
[M+NH4]+ 279.03528 159.9
[M+K]+ 299.96462 147.6
[M+H-H2O]+ 243.99872 134.4
[M+HCOO]- 305.99966 163.9
[M+CH3COO]- 320.01531 188.8
[M+Na-2H]- 281.97613 138.8
[M]+ 261.00091 140.9
[M]- 261.00201 140.9
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

No patent data available for this compound.