CID 9569883

Nsc622680

Structural Information

Molecular Formula
C11H11N3S4
SMILES
CN(C)C(=S)/N=C\1/N(C(=S)SS1)C2=CC=CC=C2
InChI
InChI=1S/C11H11N3S4/c1-13(2)9(15)12-10-14(11(16)18-17-10)8-6-4-3-5-7-8/h3-7H,1-2H3/b12-10-
InChIKey
DIAZUBDZEAMEMY-BENRWUELSA-N
Compound name
(3Z)-1,1-dimethyl-3-(4-phenyl-5-sulfanylidene-1,2,4-dithiazolidin-3-ylidene)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.98358 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.99086 168.8
[M+Na]+ 335.97280 178.9
[M-H]- 311.97630 175.0
[M+NH4]+ 331.01740 184.7
[M+K]+ 351.94674 169.5
[M+H-H2O]+ 295.98084 161.9
[M+HCOO]- 357.98178 173.2
[M+CH3COO]- 371.99743 178.7
[M+Na-2H]- 333.95825 168.1
[M]+ 312.98303 168.2
[M]- 312.98413 168.2
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.