CID 135408514

({[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methylidene}amino)thiourea

Structural Information

Molecular Formula
C9H12N4O2S
SMILES
CC1=NC=C(C(=C1O)/C=N/NC(=S)N)CO
InChI
InChI=1S/C9H12N4O2S/c1-5-8(15)7(3-12-13-9(10)16)6(4-14)2-11-5/h2-3,14-15H,4H2,1H3,(H3,10,13,16)/b12-3+
InChIKey
RCCWWRPNSFOWSO-KGVSQERTSA-N
Compound name
[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

0
Patents

240.0681 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.07538 151.4
[M+Na]+ 263.05732 158.7
[M-H]- 239.06082 152.4
[M+NH4]+ 258.10192 166.7
[M+K]+ 279.03126 154.2
[M+H-H2O]+ 223.06536 144.1
[M+HCOO]- 285.06630 169.7
[M+CH3COO]- 299.08195 195.4
[M+Na-2H]- 261.04277 153.0
[M]+ 240.06755 150.4
[M]- 240.06865 150.4
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.