CID 4239764

Ipag

Structural Information

Molecular Formula

C₁₇H₂₂IN₃

SMILES

C1C2CC3CC1CC(C2)C3N=C(N)NC4=CC=C(C=C4)I

InChI

InChI=1S/C17H22IN3/c18-14-1-3-15(4-2-14)20-17(19)21-16-12-6-10-5-11(8-12)9-13(16)7-10/h1-4,10-13,16H,5-9H2,(H3,19,20,21)

InChIKey

UUKPIWYXWLJPJF-UHFFFAOYSA-N

Compound name

2-(2-adamantyl)-1-(4-iodophenyl)guanidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 334
Patents: 395.08585 Da
Monoisotopic Mass: 3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	396.09313	155.4
[M+Na]+	418.07507	149.0
[M-H]-	394.07857	147.3
[M+NH4]+	413.11967	170.6
[M+K]+	434.04901	151.2
[M+H-H2O]+	378.08311	144.7
[M+HCOO]-	440.08405	161.5
[M+CH3COO]-	454.09970	159.3
[M+Na-2H]-	416.06052	154.4
[M]+	395.08530	149.8
[M]-	395.08640	149.8

Literature stripe

literature stripe

Patent stripe

patents stripe