CID 9579093

1-(2,3,4,5,6-pentahydroxyhexyl)-3-[(e)-1-(2-pyridyl)ethylideneamino]thiourea

Structural Information

Molecular Formula
C14H22N4O5S
SMILES
C/C(=N\NC(=S)NCC(C(C(C(CO)O)O)O)O)/C1=CC=CC=N1
InChI
InChI=1S/C14H22N4O5S/c1-8(9-4-2-3-5-15-9)17-18-14(24)16-6-10(20)12(22)13(23)11(21)7-19/h2-5,10-13,19-23H,6-7H2,1H3,(H2,16,18,24)/b17-8+
InChIKey
FARDEFRFHXMDGA-CAOOACKPSA-N
Compound name
1-(2,3,4,5,6-pentahydroxyhexyl)-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

358.1311 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.13838 180.2
[M+Na]+ 381.12032 179.0
[M-H]- 357.12382 175.6
[M+NH4]+ 376.16492 187.1
[M+K]+ 397.09426 176.7
[M+H-H2O]+ 341.12836 172.0
[M+HCOO]- 403.12930 188.8
[M+CH3COO]- 417.14495 211.8
[M+Na-2H]- 379.10577 177.0
[M]+ 358.13055 176.4
[M]- 358.13165 176.4
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.