CID 3054383

Guanidine, 1-cyclohexyl-3-(5-mercapto-1,3,4-thiadiazol-2-yl)-2-(2-methyl-4-quinolyl)-, dihydrate

Structural Information

Molecular Formula
C19H22N6S2
SMILES
CC1=NC2=CC=CC=C2C(=C1)NC(=NC3CCCCC3)NC4=NNC(=S)S4
InChI
InChI=1S/C19H22N6S2/c1-12-11-16(14-9-5-6-10-15(14)20-12)22-17(21-13-7-3-2-4-8-13)23-18-24-25-19(26)27-18/h5-6,9-11,13H,2-4,7-8H2,1H3,(H,25,26)(H2,20,21,22,23,24)
InChIKey
ZIBNROLHTPEXBQ-UHFFFAOYSA-N
Compound name
2-cyclohexyl-1-(2-methylquinolin-4-yl)-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

398.13474 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.14202 184.0
[M+Na]+ 421.12396 191.2
[M-H]- 397.12746 190.0
[M+NH4]+ 416.16856 194.1
[M+K]+ 437.09790 182.2
[M+H-H2O]+ 381.13200 175.4
[M+HCOO]- 443.13294 194.5
[M+CH3COO]- 457.14859 192.1
[M+Na-2H]- 419.10941 186.8
[M]+ 398.13419 181.7
[M]- 398.13529 181.7
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.