CID 9569870

Nsc622606

Structural Information

Molecular Formula
C13H17N5O2S4
SMILES
CN(C)C(=S)/N=C\1/N(/C(=N/S(=O)(=O)C2=CC=CC=C2)/SS1)N(C)C
InChI
InChI=1S/C13H17N5O2S4/c1-16(2)11(21)14-12-18(17(3)4)13(23-22-12)15-24(19,20)10-8-6-5-7-9-10/h5-9H,1-4H3/b14-12-,15-13-
InChIKey
IXTLPIZOWXPZND-DZDAAMPGSA-N
Compound name
(3Z)-3-[(5Z)-5-(benzenesulfonylimino)-4-(dimethylamino)-1,2,4-dithiazolidin-3-ylidene]-1,1-dimethylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.02652 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.03380 197.4
[M+Na]+ 426.01574 204.5
[M-H]- 402.01924 204.8
[M+NH4]+ 421.06034 209.6
[M+K]+ 441.98968 196.4
[M+H-H2O]+ 386.02378 188.5
[M+HCOO]- 448.02472 203.3
[M+CH3COO]- 462.04037 230.4
[M+Na-2H]- 424.00119 199.7
[M]+ 403.02597 198.8
[M]- 403.02707 198.8
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.