CID 51236

71079-47-5

Structural Information

Molecular Formula
C18H21N5S
SMILES
CCC(C)N=C(NC1=CC(=NC2=CC=CC=C21)C)NC3=NC=CS3
InChI
InChI=1S/C18H21N5S/c1-4-12(2)21-17(23-18-19-9-10-24-18)22-16-11-13(3)20-15-8-6-5-7-14(15)16/h5-12H,4H2,1-3H3,(H2,19,20,21,22,23)
InChIKey
MBHYXGIPAYUKIJ-UHFFFAOYSA-N
Compound name
2-butan-2-yl-1-(2-methylquinolin-4-yl)-3-(1,3-thiazol-2-yl)guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

339.15176 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.159036 178.6
[M+Na]+ 362.140978 186.0
[M-H]- 338.144484 185.4
[M+NH4]+ 357.185583 192.9
[M+K]+ 378.114918 180.5
[M+H-H2O]+ 322.149020 169.3
[M+HCOO]- 384.149961 198.8
[M+CH3COO]- 398.165611 189.2
[M+Na-2H]- 360.126426 182.4
[M]+ 339.15121142 182.1
[M]- 339.15230858 182.1
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.