CID 9570320

16018-67-0

Structural Information

Molecular Formula

C₁₃H₁₄IN₅

SMILES

CC1=CC(=NC(=N1)/N=C(\N)/NC2=CC=C(C=C2)I)C

InChI

InChI=1S/C13H14IN5/c1-8-7-9(2)17-13(16-8)19-12(15)18-11-5-3-10(14)4-6-11/h3-7H,1-2H3,(H3,15,16,17,18,19)

InChIKey

FXESJLQSZQXLQR-UHFFFAOYSA-N

Compound name

2-(4,6-dimethylpyrimidin-2-yl)-1-(4-iodophenyl)guanidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 367.0294 Da
Monoisotopic Mass: 2.4
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]+	368.036676	172.8
[M+Na]+	390.018618	173.3
[M-H]-	366.022124	171.0
[M+NH4]+	385.063223	181.9
[M+K]+	405.992558	175.0
[M+H-H2O]+	350.026660	159.5
[M+HCOO]-	412.027601	192.3
[M+CH3COO]-	426.043251	213.3
[M+Na-2H]-	388.004066	166.2
[M]+	367.02885142	168.4
[M]-	367.02994858	168.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.