CID 9579471

140835-39-8

Structural Information

Molecular Formula
C19H24N6S2
SMILES
C/C(=N\NC(=S)NNC(=S)NC1=CC=C(C=C1)C(C)(C)C)/C2=CC=CC=N2
InChI
InChI=1S/C19H24N6S2/c1-13(16-7-5-6-12-20-16)22-24-18(27)25-23-17(26)21-15-10-8-14(9-11-15)19(2,3)4/h5-12H,1-4H3,(H2,21,23,26)(H2,24,25,27)/b22-13+
InChIKey
HVZKMFGJEHXGKG-LPYMAVHISA-N
Compound name
1-(4-tert-butylphenyl)-3-[[(E)-1-pyridin-2-ylethylideneamino]carbamothioylamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

400.1504 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.15768 192.5
[M+Na]+ 423.13962 195.0
[M-H]- 399.14312 197.4
[M+NH4]+ 418.18422 201.7
[M+K]+ 439.11356 187.9
[M+H-H2O]+ 383.14766 182.7
[M+HCOO]- 445.14860 205.0
[M+CH3COO]- 459.16425 231.7
[M+Na-2H]- 421.12507 195.2
[M]+ 400.14985 190.3
[M]- 400.15095 190.3
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.