CID 3054382

71253-69-5

Structural Information

Molecular Formula
C17H20N6S2
SMILES
CC1=NC2=CC=CC=C2C(=C1)NC(=NC(C)(C)C)NC3=NNC(=S)S3
InChI
InChI=1S/C17H20N6S2/c1-10-9-13(11-7-5-6-8-12(11)18-10)19-14(21-17(2,3)4)20-15-22-23-16(24)25-15/h5-9H,1-4H3,(H,23,24)(H2,18,19,20,21,22)
InChIKey
FDRJIDCBQUVOEB-UHFFFAOYSA-N
Compound name
2-tert-butyl-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

372.11908 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.12636 184.9
[M+Na]+ 395.10830 194.6
[M-H]- 371.11180 189.3
[M+NH4]+ 390.15290 196.8
[M+K]+ 411.08224 186.2
[M+H-H2O]+ 355.11634 177.2
[M+HCOO]- 417.11728 196.8
[M+CH3COO]- 431.13293 194.2
[M+Na-2H]- 393.09375 188.9
[M]+ 372.11853 187.3
[M]- 372.11963 187.3
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.