CID 3055140

72041-96-4

Structural Information

Molecular Formula
C18H21N5OS
SMILES
CC(C)(C)N=C(NC1=C2C(=CC(=C1)OC)C=CC=N2)NC3=NC=CS3
InChI
InChI=1S/C18H21N5OS/c1-18(2,3)23-16(22-17-20-8-9-25-17)21-14-11-13(24-4)10-12-6-5-7-19-15(12)14/h5-11H,1-4H3,(H2,20,21,22,23)
InChIKey
ADNKXOLIUCYXMP-UHFFFAOYSA-N
Compound name
2-tert-butyl-1-(6-methoxyquinolin-8-yl)-3-(1,3-thiazol-2-yl)guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

355.14667 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.153946 183.5
[M+Na]+ 378.135888 191.4
[M-H]- 354.139394 190.6
[M+NH4]+ 373.180493 197.4
[M+K]+ 394.109828 186.6
[M+H-H2O]+ 338.143930 174.6
[M+HCOO]- 400.144871 203.4
[M+CH3COO]- 414.160521 219.6
[M+Na-2H]- 376.121336 189.4
[M]+ 355.14612142 188.3
[M]- 355.14721858 188.3
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.