CID 15957525

Schembl4666276

Structural Information

Molecular Formula
C10H8N4O4S3
SMILES
CSN(C(=S)C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C#N)SC
InChI
InChI=1S/C10H8N4O4S3/c1-20-14(21-2)10(19)9-6(5-11)3-7(12(15)16)4-8(9)13(17)18/h3-4H,1-2H3
InChIKey
VSHPRAQTRXTYCL-UHFFFAOYSA-N
Compound name
2-cyano-N,N-bis(methylsulfanyl)-4,6-dinitrobenzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

343.97076 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.97804 187.4
[M+Na]+ 366.95998 191.9
[M-H]- 342.96348 190.5
[M+NH4]+ 362.00458 196.9
[M+K]+ 382.93392 180.5
[M+H-H2O]+ 326.96802 180.6
[M+HCOO]- 388.96896 191.8
[M+CH3COO]- 402.98461 212.5
[M+Na-2H]- 364.94543 188.2
[M]+ 343.97021 178.8
[M]- 343.97131 178.8
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