CID 3071616

Brn 5450223

Structural Information

Molecular Formula
C16H18N4O2S
SMILES
CC1=CC=C(C=C1)OC2=CC(=NC=N2)SCC(=O)NN=C(C)C
InChI
InChI=1S/C16H18N4O2S/c1-11(2)19-20-14(21)9-23-16-8-15(17-10-18-16)22-13-6-4-12(3)5-7-13/h4-8,10H,9H2,1-3H3,(H,20,21)
InChIKey
WGLBGCUPVKRJDW-UHFFFAOYSA-N
Compound name
2-[6-(4-methylphenoxy)pyrimidin-4-yl]sulfanyl-N-(propan-2-ylideneamino)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.11505 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.12233 176.6
[M+Na]+ 353.10427 183.0
[M-H]- 329.10777 181.9
[M+NH4]+ 348.14887 188.2
[M+K]+ 369.07821 178.7
[M+H-H2O]+ 313.11231 166.6
[M+HCOO]- 375.11325 194.8
[M+CH3COO]- 389.12890 214.5
[M+Na-2H]- 351.08972 179.0
[M]+ 330.11450 180.7
[M]- 330.11560 180.7
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.