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]+ 214.02809 142.1
[M+Na]+ 236.01003 152.1
[M-H]- 212.01353 141.4
[M+NH4]+ 231.05463 157.3
[M+K]+ 251.98397 146.7
[M+H-H2O]+ 196.01807 135.7
[M+HCOO]- 258.01901 157.6
[M+CH3COO]- 272.03466 180.5
[M+Na-2H]- 233.99548 144.2
[M]+ 213.02026 141.6
[M]- 213.02136 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.