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

3
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

literature stripe

Patent stripe

patents stripe