CID 6476889

Schembl6642920

Structural Information

Molecular Formula
C11H14ClN3O2S
SMILES
CC(/C(=C/C(=O)OC)/C)SC1=NC(=CC(=N1)Cl)N
InChI
InChI=1S/C11H14ClN3O2S/c1-6(4-10(16)17-3)7(2)18-11-14-8(12)5-9(13)15-11/h4-5,7H,1-3H3,(H2,13,14,15)/b6-4+
InChIKey
BVFHBLZGWPZTRX-GQCTYLIASA-N
Compound name
methyl (E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-3-methylpent-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

287.04953 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.05681 160.9
[M+Na]+ 310.03875 168.8
[M-H]- 286.04225 161.7
[M+NH4]+ 305.08335 175.0
[M+K]+ 326.01269 164.2
[M+H-H2O]+ 270.04679 154.3
[M+HCOO]- 332.04773 170.6
[M+CH3COO]- 346.06338 200.3
[M+Na-2H]- 308.02420 159.4
[M]+ 287.04898 165.0
[M]- 287.05008 165.0
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