CID 135904779

S-diethylaminoethyl ester of n-methylpyridinium chloride-4-thiohydroximic acid hydrochloride

Structural Information

Molecular Formula
C13H22N3OS
SMILES
CCN(CC)CCS/C(=N\O)/C1=CC=[N+](C=C1)C
InChI
InChI=1S/C13H21N3OS/c1-4-16(5-2)10-11-18-13(14-17)12-6-8-15(3)9-7-12/h6-9H,4-5,10-11H2,1-3H3/p+1
InChIKey
UARAUXYBSSKIQS-UHFFFAOYSA-O
Compound name
2-(diethylamino)ethyl (4Z)-N-hydroxy-1-methylpyridin-1-ium-4-carboximidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.14835 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.15563 161.2
[M+Na]+ 291.13757 166.2
[M-H]- 267.14107 164.6
[M+NH4]+ 286.18217 176.8
[M+K]+ 307.11151 158.2
[M+H-H2O]+ 251.14561 155.7
[M+HCOO]- 313.14655 179.3
[M+CH3COO]- 327.16220 197.7
[M+Na-2H]- 289.12302 164.9
[M]+ 268.14780 163.5
[M]- 268.14890 163.5
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

No patent data available for this compound.