CID 492789

3-pyridinecarboxylic acid, 6-[[(4-amino-6-chloro-2-pyrimidinyl)thio]methyl]-, methyl ester

Structural Information

Molecular Formula
C12H11ClN4O2S
SMILES
COC(=O)C1=CN=C(C=C1)CSC2=NC(=CC(=N2)Cl)N
InChI
InChI=1S/C12H11ClN4O2S/c1-19-11(18)7-2-3-8(15-5-7)6-20-12-16-9(13)4-10(14)17-12/h2-5H,6H2,1H3,(H2,14,16,17)
InChIKey
IQPDRGJVKBYUSS-UHFFFAOYSA-N
Compound name
methyl 6-[(4-amino-6-chloropyrimidin-2-yl)sulfanylmethyl]pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

310.0291 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.03638 165.0
[M+Na]+ 333.01832 175.1
[M-H]- 309.02182 168.0
[M+NH4]+ 328.06292 176.8
[M+K]+ 348.99226 169.1
[M+H-H2O]+ 293.02636 156.6
[M+HCOO]- 355.02730 176.4
[M+CH3COO]- 369.04295 202.8
[M+Na-2H]- 331.00377 167.3
[M]+ 310.02855 169.8
[M]- 310.02965 169.8
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