CID 3004442

Nsc655069

Structural Information

Molecular Formula
C9H14N6OS3
SMILES
CC1=NN(C(=S)N(C1=O)NC(=S)N(C)C(=S)NC)C
InChI
InChI=1S/C9H14N6OS3/c1-5-6(16)15(9(19)14(4)11-5)12-8(18)13(3)7(17)10-2/h1-4H3,(H,10,17)(H,12,18)
InChIKey
VPWIAHKZEGPNQH-UHFFFAOYSA-N
Compound name
1-[(2,6-dimethyl-5-oxo-3-sulfanylidene-1,2,4-triazin-4-yl)carbamothioyl]-1,3-dimethylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.03912 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.04640 165.5
[M+Na]+ 341.02834 173.8
[M-H]- 317.03184 165.8
[M+NH4]+ 336.07294 176.5
[M+K]+ 357.00228 165.6
[M+H-H2O]+ 301.03638 157.7
[M+HCOO]- 363.03732 170.2
[M+CH3COO]- 377.05297 213.4
[M+Na-2H]- 339.01379 164.3
[M]+ 318.03857 165.9
[M]- 318.03967 165.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.