CID 3003026

4-[(3,5-dinitrophenyl)methylsulfanyl]pyridine-2-carbothioamide

Structural Information

Molecular Formula
C13H10N4O4S2
SMILES
C1=CN=C(C=C1SCC2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])C(=S)N
InChI
InChI=1S/C13H10N4O4S2/c14-13(22)12-6-11(1-2-15-12)23-7-8-3-9(16(18)19)5-10(4-8)17(20)21/h1-6H,7H2,(H2,14,22)
InChIKey
XPPWQBZTVLRVRT-UHFFFAOYSA-N
Compound name
4-[(3,5-dinitrophenyl)methylsulfanyl]pyridine-2-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

350.01434 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.02162 171.2
[M+Na]+ 373.00356 174.6
[M-H]- 349.00706 175.0
[M+NH4]+ 368.04816 179.8
[M+K]+ 388.97750 159.7
[M+H-H2O]+ 333.01160 170.6
[M+HCOO]- 395.01254 183.9
[M+CH3COO]- 409.02819 200.5
[M+Na-2H]- 370.98901 175.7
[M]+ 350.01379 166.0
[M]- 350.01489 166.0
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.