CID 3054338

71132-08-6

Structural Information

Molecular Formula
C22H29N5S
SMILES
CCCCC(CC)CN=C(NC1=CC(=NC2=CC=CC=C21)C)NC3=NC=CS3
InChI
InChI=1S/C22H29N5S/c1-4-6-9-17(5-2)15-24-21(27-22-23-12-13-28-22)26-20-14-16(3)25-19-11-8-7-10-18(19)20/h7-8,10-14,17H,4-6,9,15H2,1-3H3,(H2,23,24,25,26,27)
InChIKey
YUHQZQHOBASSTJ-UHFFFAOYSA-N
Compound name
2-(2-ethylhexyl)-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

395.21436 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.22164 195.5
[M+Na]+ 418.20358 201.0
[M-H]- 394.20708 201.5
[M+NH4]+ 413.24818 207.5
[M+K]+ 434.17752 194.7
[M+H-H2O]+ 378.21162 185.4
[M+HCOO]- 440.21256 214.4
[M+CH3COO]- 454.22821 230.2
[M+Na-2H]- 416.18903 197.4
[M]+ 395.21381 200.3
[M]- 395.21491 200.3
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.