CID 5716658

Hms1443p18

Structural Information

Molecular Formula
C14H12N2OS
SMILES
CC1=NC(=NC=C1)S/C=C/C(=O)C2=CC=CC=C2
InChI
InChI=1S/C14H12N2OS/c1-11-7-9-15-14(16-11)18-10-8-13(17)12-5-3-2-4-6-12/h2-10H,1H3/b10-8+
InChIKey
ZMSFZCBOUJTEJG-CSKARUKUSA-N
Compound name
(E)-3-(4-methylpyrimidin-2-yl)sulfanyl-1-phenylprop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.06705 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.074326 156.5
[M+Na]+ 279.056268 164.9
[M-H]- 255.059774 160.6
[M+NH4]+ 274.100873 171.1
[M+K]+ 295.030208 159.4
[M+H-H2O]+ 239.064310 147.9
[M+HCOO]- 301.065251 172.8
[M+CH3COO]- 315.080901 192.7
[M+Na-2H]- 277.041716 159.7
[M]+ 256.06650142 158.4
[M]- 256.06759858 158.4
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.