CID 3054280

Brn 5630327

Structural Information

Molecular Formula
C22H29N5S
SMILES
CC1=NC2=CC=CC=C2C(=C1)NC(=NC(C)(C)CC(C)(C)C)NC3=NC=CS3
InChI
InChI=1S/C22H29N5S/c1-15-13-18(16-9-7-8-10-17(16)24-15)25-19(26-20-23-11-12-28-20)27-22(5,6)14-21(2,3)4/h7-13H,14H2,1-6H3,(H2,23,24,25,26,27)
InChIKey
DXYRWTUQWAXYHJ-UHFFFAOYSA-N
Compound name
1-(2-methylquinolin-4-yl)-3-(1,3-thiazol-2-yl)-2-(2,4,4-trimethylpentan-2-yl)guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

395.21436 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.22164 199.0
[M+Na]+ 418.20358 205.5
[M-H]- 394.20708 205.6
[M+NH4]+ 413.24818 211.3
[M+K]+ 434.17752 199.9
[M+H-H2O]+ 378.21162 190.0
[M+HCOO]- 440.21256 215.7
[M+CH3COO]- 454.22821 229.7
[M+Na-2H]- 416.18903 203.8
[M]+ 395.21381 203.2
[M]- 395.21491 203.2
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.