CID 135952308

Methylthio obidoxime

Structural Information

Molecular Formula
C16H20N4O3S2
SMILES
CS/C(=N\O)/C1=CC=[N+](C=C1)COC[N+]2=CC=C(C=C2)/C(=N/O)/SC
InChI
InChI=1S/C16H18N4O3S2/c1-24-15(17-21)13-3-7-19(8-4-13)11-23-12-20-9-5-14(6-10-20)16(18-22)25-2/h3-10H,11-12H2,1-2H3/p+2
InChIKey
INNDTJAADJIROQ-UHFFFAOYSA-P
Compound name
methyl (4Z)-N-hydroxy-1-[[4-[(Z)-N-hydroxy-C-methylsulfanylcarbonimidoyl]pyridin-1-ium-1-yl]methoxymethyl]pyridin-1-ium-4-carboximidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.0977 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.10498 178.9
[M+Na]+ 403.08692 183.3
[M-H]- 379.09042 182.5
[M+NH4]+ 398.13152 187.1
[M+K]+ 419.06086 166.5
[M+H-H2O]+ 363.09496 174.6
[M+HCOO]- 425.09590 189.3
[M+CH3COO]- 439.11155 203.3
[M+Na-2H]- 401.07237 185.2
[M]+ 380.09715 179.1
[M]- 380.09825 179.1
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.