CID 3055128

72041-80-6

Structural Information

Molecular Formula

C₁₃H₁₆ClN₅S

SMILES

CC(C)(C)N=C(NC1=NC=C(C=C1)Cl)NC2=NC=CS2

InChI

InChI=1S/C13H16ClN5S/c1-13(2,3)19-11(18-12-15-6-7-20-12)17-10-5-4-9(14)8-16-10/h4-8H,1-3H3,(H2,15,16,17,18,19)

InChIKey

RKXQCFQNCWHGNZ-UHFFFAOYSA-N

Compound name

2-tert-butyl-1-(5-chloro-2-pyridinyl)-3-(1,3-thiazol-2-yl)guanidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 309.08148 Da
Monoisotopic Mass: 2.8
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]+	310.088756	171.8
[M+Na]+	332.070698	179.4
[M-H]-	308.074204	177.8
[M+NH4]+	327.115303	187.2
[M+K]+	348.044638	174.2
[M+H-H2O]+	292.078740	163.6
[M+HCOO]-	354.079681	187.1
[M+CH3COO]-	368.095331	207.7
[M+Na-2H]-	330.056146	175.4
[M]+	309.08093142	174.6
[M]-	309.08202858	174.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.