CID 6480958

Chembl4635877

Structural Information

Molecular Formula
C10H8N4O4S2
SMILES
CN(C)C(=S)SC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C#N
InChI
InChI=1S/C10H8N4O4S2/c1-12(2)10(19)20-9-6(5-11)3-7(13(15)16)4-8(9)14(17)18/h3-4H,1-2H3
InChIKey
FPDJNRIFSAIVCO-UHFFFAOYSA-N
Compound name
(2-cyano-4,6-dinitrophenyl) N,N-dimethylcarbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

311.9987 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.00598 180.6
[M+Na]+ 334.98792 186.3
[M-H]- 310.99142 184.5
[M+NH4]+ 330.03252 191.8
[M+K]+ 350.96186 176.3
[M+H-H2O]+ 294.99596 174.3
[M+HCOO]- 356.99690 191.0
[M+CH3COO]- 371.01255 207.5
[M+Na-2H]- 332.97337 181.5
[M]+ 311.99815 173.4
[M]- 311.99925 173.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.