CID 135467688

Nsc660020

Structural Information

Molecular Formula
C12H8Cl2N4O3S
SMILES
C1=CC(=C(C=C1Cl)NC(=S)/N=C/C2=C(NC(=O)NC2=O)O)Cl
InChI
InChI=1S/C12H8Cl2N4O3S/c13-5-1-2-7(14)8(3-5)16-12(22)15-4-6-9(19)17-11(21)18-10(6)20/h1-4H,(H,16,22)(H3,17,18,19,20,21)/b15-4+
InChIKey
NZBLCUBBUBOBNV-SYZQJQIISA-N
Compound name
(3E)-1-(2,5-dichlorophenyl)-3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

357.96942 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.97670 172.6
[M+Na]+ 380.95864 183.2
[M-H]- 356.96214 174.9
[M+NH4]+ 376.00324 183.2
[M+K]+ 396.93258 174.2
[M+H-H2O]+ 340.96668 166.7
[M+HCOO]- 402.96762 179.5
[M+CH3COO]- 416.98327 207.0
[M+Na-2H]- 378.94409 173.6
[M]+ 357.96887 174.7
[M]- 357.96997 174.7
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.