CID 15957522

Schembl4664036

Structural Information

Molecular Formula
C12H12N4O4S3
SMILES
CCSN(C(=S)C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C#N)SCC
InChI
InChI=1S/C12H12N4O4S3/c1-3-22-16(23-4-2)12(21)11-8(7-13)5-9(14(17)18)6-10(11)15(19)20/h5-6H,3-4H2,1-2H3
InChIKey
XUXKPWMNNZXQJO-UHFFFAOYSA-N
Compound name
2-cyano-N,N-bis(ethylsulfanyl)-4,6-dinitrobenzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

372.00208 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.00936 194.5
[M+Na]+ 394.99130 198.2
[M-H]- 370.99480 197.2
[M+NH4]+ 390.03590 203.0
[M+K]+ 410.96524 186.5
[M+H-H2O]+ 354.99934 187.4
[M+HCOO]- 417.00028 198.4
[M+CH3COO]- 431.01593 217.4
[M+Na-2H]- 392.97675 194.7
[M]+ 372.00153 186.4
[M]- 372.00263 186.4
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

patents stripe