CID 9569871

Nsc622610

Structural Information

Molecular Formula
C12H20N4S3
SMILES
CN=C1N(/C(=N/C(=S)N(C)C)/SS1)C2CCCCC2
InChI
InChI=1S/C12H20N4S3/c1-13-11-16(9-7-5-4-6-8-9)12(19-18-11)14-10(17)15(2)3/h9H,4-8H2,1-3H3/b13-11?,14-12-
InChIKey
ZNSGYXMNCUWTSE-GZEYDJJDSA-N
Compound name
(3Z)-3-(4-cyclohexyl-5-methylimino-1,2,4-dithiazolidin-3-ylidene)-1,1-dimethylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.08502 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.09230 170.6
[M+Na]+ 339.07424 176.8
[M-H]- 315.07774 178.0
[M+NH4]+ 334.11884 187.2
[M+K]+ 355.04818 171.2
[M+H-H2O]+ 299.08228 162.6
[M+HCOO]- 361.08322 179.2
[M+CH3COO]- 375.09887 213.7
[M+Na-2H]- 337.05969 168.5
[M]+ 316.08447 169.5
[M]- 316.08557 169.5
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.