CID 135409067

Nsc657573

Structural Information

Molecular Formula
C10H11N3O4S
SMILES
CC1=CC(=C(C(=O)O1)/C=N/C(=S)NNC(=O)C)O
InChI
InChI=1S/C10H11N3O4S/c1-5-3-8(15)7(9(16)17-5)4-11-10(18)13-12-6(2)14/h3-4,15H,1-2H3,(H,12,14)(H,13,18)/b11-4+
InChIKey
GAPSOZFXJPOTEW-NYYWCZLTSA-N
Compound name
(3E)-1-acetamido-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methylidene]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

269.04703 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.05431 159.6
[M+Na]+ 292.03625 167.0
[M-H]- 268.03975 164.6
[M+NH4]+ 287.08085 174.5
[M+K]+ 308.01019 164.9
[M+H-H2O]+ 252.04429 152.1
[M+HCOO]- 314.04523 179.8
[M+CH3COO]- 328.06088 200.7
[M+Na-2H]- 290.02170 161.8
[M]+ 269.04648 162.3
[M]- 269.04758 162.3
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.