CID 485404

90389-94-9

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

patents stripe