CID 308180

7037-35-6

Structural Information

Molecular Formula
C16H14O2S
SMILES
COC1=CC2=C(C=C1)C(=O)C(SC2)C3=CC=CC=C3
InChI
InChI=1S/C16H14O2S/c1-18-13-7-8-14-12(9-13)10-19-16(15(14)17)11-5-3-2-4-6-11/h2-9,16H,10H2,1H3
InChIKey
QHNGVLZCZBQBJQ-UHFFFAOYSA-N
Compound name
7-methoxy-3-phenyl-1H-isothiochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

270.07144 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.07872 157.9
[M+Na]+ 293.06066 166.2
[M-H]- 269.06416 165.6
[M+NH4]+ 288.10526 176.0
[M+K]+ 309.03460 161.5
[M+H-H2O]+ 253.06870 150.8
[M+HCOO]- 315.06964 174.3
[M+CH3COO]- 329.08529 170.2
[M+Na-2H]- 291.04611 161.5
[M]+ 270.07089 159.3
[M]- 270.07199 159.3
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.