CID 9569880

Nsc622673

Structural Information

Molecular Formula
C12H14N4S3
SMILES
CN=C1N(/C(=N/C(=S)N(C)C)/SS1)C2=CC=CC=C2
InChI
InChI=1S/C12H14N4S3/c1-13-11-16(9-7-5-4-6-8-9)12(19-18-11)14-10(17)15(2)3/h4-8H,1-3H3/b13-11?,14-12-
InChIKey
CLWMHGBILJEHBA-GZEYDJJDSA-N
Compound name
(3Z)-1,1-dimethyl-3-(5-methylimino-4-phenyl-1,2,4-dithiazolidin-3-ylidene)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.03806 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.04534 168.8
[M+Na]+ 333.02728 178.2
[M-H]- 309.03078 177.6
[M+NH4]+ 328.07188 186.0
[M+K]+ 349.00122 171.7
[M+H-H2O]+ 293.03532 160.7
[M+HCOO]- 355.03626 181.6
[M+CH3COO]- 369.05191 212.6
[M+Na-2H]- 331.01273 168.9
[M]+ 310.03751 171.5
[M]- 310.03861 171.5
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.