CID 6476883

(e)-4-(4-amino-6-chloro-pyrimidin-2-yl)sulfanyl-n-methyl-n-phenyl-but-2-enamide

Structural Information

Molecular Formula
C15H15ClN4OS
SMILES
CN(C1=CC=CC=C1)C(=O)/C=C/CSC2=NC(=CC(=N2)Cl)N
InChI
InChI=1S/C15H15ClN4OS/c1-20(11-6-3-2-4-7-11)14(21)8-5-9-22-15-18-12(16)10-13(17)19-15/h2-8,10H,9H2,1H3,(H2,17,18,19)/b8-5+
InChIKey
NFFRAWAVUUTJPZ-VMPITWQZSA-N
Compound name
(E)-4-(4-amino-6-chloropyrimidin-2-yl)sulfanyl-N-methyl-N-phenylbut-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

334.06552 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.07280 174.8
[M+Na]+ 357.05474 182.5
[M-H]- 333.05824 179.7
[M+NH4]+ 352.09934 187.1
[M+K]+ 373.02868 176.0
[M+H-H2O]+ 317.06278 166.1
[M+HCOO]- 379.06372 188.0
[M+CH3COO]- 393.07937 212.4
[M+Na-2H]- 355.04019 176.1
[M]+ 334.06497 178.3
[M]- 334.06607 178.3
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.