CID 123870

21894-58-6

Structural Information

Molecular Formula
C9H12IN
SMILES
CC(CC1=CC=C(C=C1)I)N
InChI
InChI=1S/C9H12IN/c1-7(11)6-8-2-4-9(10)5-3-8/h2-5,7H,6,11H2,1H3
InChIKey
VZPKOWYCGWOYRF-UHFFFAOYSA-N
Compound name
1-(4-iodophenyl)propan-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

100
References

142
Patents

261.00146 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.00874 145.8
[M+Na]+ 283.99068 145.6
[M-H]- 259.99418 141.9
[M+NH4]+ 279.03528 161.4
[M+K]+ 299.96462 149.3
[M+H-H2O]+ 243.99872 136.3
[M+HCOO]- 305.99966 164.1
[M+CH3COO]- 320.01531 188.9
[M+Na-2H]- 281.97613 138.2
[M]+ 261.00091 141.1
[M]- 261.00201 141.1
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