CID 6476888

Schembl6638349

Structural Information

Molecular Formula
C10H12ClN3O2S
SMILES
C/C(=C\C(=O)OC)/CSC1=NC(=CC(=N1)Cl)N
InChI
InChI=1S/C10H12ClN3O2S/c1-6(3-9(15)16-2)5-17-10-13-7(11)4-8(12)14-10/h3-4H,5H2,1-2H3,(H2,12,13,14)/b6-3+
InChIKey
QJWMTKVSYOMCTN-ZZXKWVIFSA-N
Compound name
methyl (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-3-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

273.03387 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.04115 156.9
[M+Na]+ 296.02309 165.6
[M-H]- 272.02659 157.8
[M+NH4]+ 291.06769 171.7
[M+K]+ 311.99703 160.7
[M+H-H2O]+ 256.03113 150.4
[M+HCOO]- 318.03207 167.9
[M+CH3COO]- 332.04772 196.4
[M+Na-2H]- 294.00854 156.9
[M]+ 273.03332 161.2
[M]- 273.03442 161.2
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

patents stripe