CID 3003018

4-[(3-nitrophenyl)methylsulfanyl]pyridine-2-carbothioamide

Structural Information

Molecular Formula
C13H11N3O2S2
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])CSC2=CC(=NC=C2)C(=S)N
InChI
InChI=1S/C13H11N3O2S2/c14-13(19)12-7-11(4-5-15-12)20-8-9-2-1-3-10(6-9)16(17)18/h1-7H,8H2,(H2,14,19)
InChIKey
MHSBGJWPVQRNSF-UHFFFAOYSA-N
Compound name
4-[(3-nitrophenyl)methylsulfanyl]pyridine-2-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

305.02927 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.03655 161.2
[M+Na]+ 328.01849 167.1
[M-H]- 304.02199 165.5
[M+NH4]+ 323.06309 173.5
[M+K]+ 343.99243 156.0
[M+H-H2O]+ 288.02653 157.3
[M+HCOO]- 350.02747 174.0
[M+CH3COO]- 364.04312 197.5
[M+Na-2H]- 326.00394 164.0
[M]+ 305.02872 158.6
[M]- 305.02982 158.6
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.