CID 9802209

Trc-4186

Structural Information

Molecular Formula
C13H14N3O4S2
SMILES
CS(=O)(=O)NNC(=O)C1=C[N+](=CC=C1)CC(=O)C2=CC=CS2
InChI
InChI=1S/C13H13N3O4S2/c1-22(19,20)15-14-13(18)10-4-2-6-16(8-10)9-11(17)12-5-3-7-21-12/h2-8,15H,9H2,1H3/p+1
InChIKey
SHRITMLAKAATEW-UHFFFAOYSA-O
Compound name
N'-methylsulfonyl-1-(2-oxo-2-thiophen-2-ylethyl)pyridin-1-ium-3-carbohydrazide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

37
Patents

340.04257 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.04985 173.5
[M+Na]+ 363.03179 179.5
[M-H]- 339.03529 179.0
[M+NH4]+ 358.07639 186.4
[M+K]+ 379.00573 169.2
[M+H-H2O]+ 323.03983 168.6
[M+HCOO]- 385.04077 186.4
[M+CH3COO]- 399.05642 199.6
[M+Na-2H]- 361.01724 177.9
[M]+ 340.04202 174.5
[M]- 340.04312 174.5
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