CID 6449196

Brn 3616317

Structural Information

Molecular Formula
C17H14O2S
SMILES
COC1=CC=CC=C1/C=C/2\CSC3=CC=CC=C3C2=O
InChI
InChI=1S/C17H14O2S/c1-19-15-8-4-2-6-12(15)10-13-11-20-16-9-5-3-7-14(16)17(13)18/h2-10H,11H2,1H3/b13-10+
InChIKey
QZWPVTSWDZTKJV-JLHYYAGUSA-N
Compound name
(3Z)-3-[(2-methoxyphenyl)methylidene]thiochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.07144 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.07872 161.8
[M+Na]+ 305.06066 170.0
[M-H]- 281.06416 169.3
[M+NH4]+ 300.10526 179.3
[M+K]+ 321.03460 164.4
[M+H-H2O]+ 265.06870 154.5
[M+HCOO]- 327.06964 178.0
[M+CH3COO]- 341.08529 173.7
[M+Na-2H]- 303.04611 164.8
[M]+ 282.07089 162.7
[M]- 282.07199 162.7
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.