CID 3054289

71079-60-2

Structural Information

Molecular Formula
C21H25N5S
SMILES
CC1=NC2=CC=CC=C2C(=C1)NC(=NCC3CCCCC3)NC4=NC=CS4
InChI
InChI=1S/C21H25N5S/c1-15-13-19(17-9-5-6-10-18(17)24-15)25-20(26-21-22-11-12-27-21)23-14-16-7-3-2-4-8-16/h5-6,9-13,16H,2-4,7-8,14H2,1H3,(H2,22,23,24,25,26)
InChIKey
HEVOGWLEKZELFZ-UHFFFAOYSA-N
Compound name
2-(cyclohexylmethyl)-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

379.18307 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.19035 185.0
[M+Na]+ 402.17229 189.9
[M-H]- 378.17579 193.5
[M+NH4]+ 397.21689 197.0
[M+K]+ 418.14623 183.3
[M+H-H2O]+ 362.18033 174.7
[M+HCOO]- 424.18127 202.6
[M+CH3COO]- 438.19692 194.0
[M+Na-2H]- 400.15774 188.4
[M]+ 379.18252 183.5
[M]- 379.18362 183.5
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.