CID 3055129

72041-81-7

Structural Information

Molecular Formula
C13H16ClN5S
SMILES
CC(C)(C)N=C(NC1=C(N=CC=C1)Cl)NC2=NC=CS2
InChI
InChI=1S/C13H16ClN5S/c1-13(2,3)19-11(18-12-16-7-8-20-12)17-9-5-4-6-15-10(9)14/h4-8H,1-3H3,(H2,16,17,18,19)
InChIKey
MJLQSKYUMCGPEU-UHFFFAOYSA-N
Compound name
2-tert-butyl-1-(2-chloropyridin-3-yl)-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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.08876 171.8
[M+Na]+ 332.07070 179.4
[M-H]- 308.07420 177.8
[M+NH4]+ 327.11530 187.2
[M+K]+ 348.04464 174.2
[M+H-H2O]+ 292.07874 163.6
[M+HCOO]- 354.07968 187.1
[M+CH3COO]- 368.09533 207.7
[M+Na-2H]- 330.05615 175.4
[M]+ 309.08093 174.6
[M]- 309.08203 174.6
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

No patent data available for this compound.