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

literature stripe

Patent stripe

patents stripe