CID 457593

Benzenemethanamine, n-butyl-3-iodo-

Structural Information

Molecular Formula
C11H16IN
SMILES
CCCCNCC1=CC(=CC=C1)I
InChI
InChI=1S/C11H16IN/c1-2-3-7-13-9-10-5-4-6-11(12)8-10/h4-6,8,13H,2-3,7,9H2,1H3
InChIKey
QLCYKAJQHUGTBH-UHFFFAOYSA-N
Compound name
N-[(3-iodophenyl)methyl]butan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

289.03275 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.04003 153.7
[M+Na]+ 312.02197 153.0
[M-H]- 288.02547 149.9
[M+NH4]+ 307.06657 168.6
[M+K]+ 327.99591 156.0
[M+H-H2O]+ 272.03001 143.7
[M+HCOO]- 334.03095 173.0
[M+CH3COO]- 348.04660 194.5
[M+Na-2H]- 310.00742 147.4
[M]+ 289.03220 151.3
[M]- 289.03330 151.3
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