CID 135938787

Methylthio tmb-4

Structural Information

Molecular Formula
C17H22N4O2S2
SMILES
CS/C(=N\O)/C1=CC=[N+](C=C1)CCC[N+]2=CC=C(C=C2)/C(=N/O)/SC
InChI
InChI=1S/C17H20N4O2S2/c1-24-16(18-22)14-4-10-20(11-5-14)8-3-9-21-12-6-15(7-13-21)17(19-23)25-2/h4-7,10-13H,3,8-9H2,1-2H3/p+2
InChIKey
CRKIUMYDNPIKOB-UHFFFAOYSA-P
Compound name
methyl (4Z)-N-hydroxy-1-[3-[4-[(Z)-N-hydroxy-C-methylsulfanylcarbonimidoyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-carboximidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.1184 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.12568 179.6
[M+Na]+ 401.10762 183.9
[M-H]- 377.11112 183.1
[M+NH4]+ 396.15222 188.0
[M+K]+ 417.08156 166.4
[M+H-H2O]+ 361.11566 175.3
[M+HCOO]- 423.11660 189.4
[M+CH3COO]- 437.13225 204.2
[M+Na-2H]- 399.09307 185.1
[M]+ 378.11785 178.8
[M]- 378.11895 178.8
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.