CID 3054304

71079-85-1

Structural Information

Molecular Formula
C20H22ClN5S
SMILES
CC1=NC2=CC=CC=C2C(=C1Cl)NC(=NC3CCCCC3)NC4=NC=CS4
InChI
InChI=1S/C20H22ClN5S/c1-13-17(21)18(15-9-5-6-10-16(15)23-13)25-19(26-20-22-11-12-27-20)24-14-7-3-2-4-8-14/h5-6,9-12,14H,2-4,7-8H2,1H3,(H2,22,23,24,25,26)
InChIKey
FXUAFSLXRTYQHP-UHFFFAOYSA-N
Compound name
1-(3-chloro-2-methylquinolin-4-yl)-2-cyclohexyl-3-(1,3-thiazol-2-yl)guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

399.12845 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.13573 190.4
[M+Na]+ 422.11767 197.2
[M-H]- 398.12117 199.2
[M+NH4]+ 417.16227 202.8
[M+K]+ 438.09161 189.6
[M+H-H2O]+ 382.12571 180.9
[M+HCOO]- 444.12665 203.6
[M+CH3COO]- 458.14230 199.5
[M+Na-2H]- 420.10312 192.8
[M]+ 399.12790 191.3
[M]- 399.12900 191.3
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.