CID 457592

Benzenemethanamine, 3-iodo-n-methyl-, hydrochloride (1:1)

Structural Information

Molecular Formula
C8H10IN
SMILES
CNCC1=CC(=CC=C1)I
InChI
InChI=1S/C8H10IN/c1-10-6-7-3-2-4-8(9)5-7/h2-5,10H,6H2,1H3
InChIKey
BESWRCDFFVBCRG-UHFFFAOYSA-N
Compound name
1-(3-iodophenyl)-N-methylmethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

246.9858 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.99308 139.1
[M+Na]+ 269.97502 139.6
[M-H]- 245.97852 135.8
[M+NH4]+ 265.01962 155.6
[M+K]+ 285.94896 143.4
[M+H-H2O]+ 229.98306 129.7
[M+HCOO]- 291.98400 159.3
[M+CH3COO]- 305.99965 185.9
[M+Na-2H]- 267.96047 134.4
[M]+ 246.98525 135.7
[M]- 246.98635 135.7
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