CID 53414511

1-(3-iodo-4-methylphenyl)methanamine hydrochloride

Structural Information

Molecular Formula
C8H10IN
SMILES
CC1=C(C=C(C=C1)CN)I
InChI
InChI=1S/C8H10IN/c1-6-2-3-7(5-10)4-8(6)9/h2-4H,5,10H2,1H3
InChIKey
CYAHWTIHSCPOGT-UHFFFAOYSA-N
Compound name
(3-iodo-4-methylphenyl)methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

246.9858 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.99308 139.7
[M+Na]+ 269.97502 141.2
[M-H]- 245.97852 136.4
[M+NH4]+ 265.01962 156.3
[M+K]+ 285.94896 144.7
[M+H-H2O]+ 229.98306 130.7
[M+HCOO]- 291.98400 159.4
[M+CH3COO]- 305.99965 186.3
[M+Na-2H]- 267.96047 133.4
[M]+ 246.98525 135.8
[M]- 246.98635 135.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe