CID 5387783

Chembl256865

Structural Information

Molecular Formula
C12H16N6S2
SMILES
C/C(=N/NC(=S)N)/C1=CC=C(C=C1)/C(=N\NC(=S)N)/C
InChI
InChI=1S/C12H16N6S2/c1-7(15-17-11(13)19)9-3-5-10(6-4-9)8(2)16-18-12(14)20/h3-6H,1-2H3,(H3,13,17,19)(H3,14,18,20)/b15-7-,16-8-
InChIKey
IFFLYNGBOLZAGJ-DUGOVBPYSA-N
Compound name
[(Z)-1-[4-[(Z)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

308.0878 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.09508 168.7
[M+Na]+ 331.07702 171.2
[M-H]- 307.08052 172.2
[M+NH4]+ 326.12162 182.1
[M+K]+ 347.05096 165.9
[M+H-H2O]+ 291.08506 159.1
[M+HCOO]- 353.08600 183.8
[M+CH3COO]- 367.10165 221.1
[M+Na-2H]- 329.06247 167.8
[M]+ 308.08725 164.1
[M]- 308.08835 164.1
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.