CID 9569879

Nsc622671

Structural Information

Molecular Formula
C12H14N4O2S4
SMILES
CN\1/C(=N/C(=S)N(C)C)/SS/C1=N\S(=O)(=O)C2=CC=CC=C2
InChI
InChI=1S/C12H14N4O2S4/c1-15(2)10(19)13-11-16(3)12(21-20-11)14-22(17,18)9-7-5-4-6-8-9/h4-8H,1-3H3/b13-11-,14-12-
InChIKey
SBKWMFIUFUWODE-XSYHWHKQSA-N
Compound name
(3Z)-3-[(5Z)-5-(benzenesulfonylimino)-4-methyl-1,2,4-dithiazolidin-3-ylidene]-1,1-dimethylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.99997 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.00725 190.0
[M+Na]+ 396.98919 198.6
[M-H]- 372.99269 196.7
[M+NH4]+ 392.03379 203.3
[M+K]+ 412.96313 189.6
[M+H-H2O]+ 356.99723 182.0
[M+HCOO]- 418.99817 195.4
[M+CH3COO]- 433.01382 220.3
[M+Na-2H]- 394.97464 191.7
[M]+ 373.99942 190.7
[M]- 374.00052 190.7
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.