CID 6967

89-37-2

Structural Information

Molecular Formula
C9H9N3O4S2
SMILES
CN(C)C(=S)SC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C9H9N3O4S2/c1-10(2)9(17)18-8-4-3-6(11(13)14)5-7(8)12(15)16/h3-5H,1-2H3
InChIKey
AIWZJEMZVHJAQB-UHFFFAOYSA-N
Compound name
(2,4-dinitrophenyl) N,N-dimethylcarbamodithioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

3
Patents

287.00345 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.01073 158.0
[M+Na]+ 309.99267 161.8
[M-H]- 285.99617 162.0
[M+NH4]+ 305.03727 171.5
[M+K]+ 325.96661 150.2
[M+H-H2O]+ 270.00071 158.8
[M+HCOO]- 332.00165 172.4
[M+CH3COO]- 346.01730 192.1
[M+Na-2H]- 307.97812 161.4
[M]+ 287.00290 155.1
[M]- 287.00400 155.1
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

patents stripe