CID 378222

Nsc660024

Structural Information

Molecular Formula
C7H7N3O3S
SMILES
CC(=S)N=CC1=C(NC(=O)NC1=O)O
InChI
InChI=1S/C7H7N3O3S/c1-3(14)8-2-4-5(11)9-7(13)10-6(4)12/h2H,1H3,(H3,9,10,11,12,13)
InChIKey
XMILAQNYGAHJHM-UHFFFAOYSA-N
Compound name
N-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]ethanethioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

213.02081 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.028086 142.1
[M+Na]+ 236.010028 152.1
[M-H]- 212.013534 141.4
[M+NH4]+ 231.054633 157.3
[M+K]+ 251.983968 146.7
[M+H-H2O]+ 196.018070 135.7
[M+HCOO]- 258.019011 157.6
[M+CH3COO]- 272.034661 180.5
[M+Na-2H]- 233.995476 144.2
[M]+ 213.02026142 141.6
[M]- 213.02135858 141.6
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.