CID 3057343

Wv 768

Structural Information

Molecular Formula
C18H24IN3
SMILES
CCN(CC)CCN(CC1=CC(=CC=C1)I)C2=CC=CC=N2
InChI
InChI=1S/C18H24IN3/c1-3-21(4-2)12-13-22(18-10-5-6-11-20-18)15-16-8-7-9-17(19)14-16/h5-11,14H,3-4,12-13,15H2,1-2H3
InChIKey
GYMFGVMTXNOJDF-UHFFFAOYSA-N
Compound name
N,N-diethyl-N'-[(3-iodophenyl)methyl]-N'-pyridin-2-ylethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

409.1015 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.10878 186.4
[M+Na]+ 432.09072 183.3
[M-H]- 408.09422 185.7
[M+NH4]+ 427.13532 195.5
[M+K]+ 448.06466 186.4
[M+H-H2O]+ 392.09876 172.3
[M+HCOO]- 454.09970 205.3
[M+CH3COO]- 468.11535 223.5
[M+Na-2H]- 430.07617 178.2
[M]+ 409.10095 185.9
[M]- 409.10205 185.9
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