CID 6475109

Chembl125213

Structural Information

Molecular Formula
C9H10ClN3O2S
SMILES
COC(=O)/C=C/CSC1=NC(=CC(=N1)Cl)N
InChI
InChI=1S/C9H10ClN3O2S/c1-15-8(14)3-2-4-16-9-12-6(10)5-7(11)13-9/h2-3,5H,4H2,1H3,(H2,11,12,13)/b3-2+
InChIKey
DDNSKKGSUFXKBV-NSCUHMNNSA-N
Compound name
methyl (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

259.01822 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.02550 152.7
[M+Na]+ 282.00744 162.1
[M-H]- 258.01094 153.6
[M+NH4]+ 277.05204 168.1
[M+K]+ 297.98138 156.9
[M+H-H2O]+ 242.01548 146.2
[M+HCOO]- 304.01642 165.0
[M+CH3COO]- 318.03207 192.6
[M+Na-2H]- 279.99289 154.2
[M]+ 259.01767 157.1
[M]- 259.01877 157.1
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.