CID 6449205

Brn 3623669

Structural Information

Molecular Formula
C18H15ClO3S
SMILES
COC1=C(C=C(C=C1)/C=C/2\CSC3=C(C2=O)C=C(C=C3)Cl)OC
InChI
InChI=1S/C18H15ClO3S/c1-21-15-5-3-11(8-16(15)22-2)7-12-10-23-17-6-4-13(19)9-14(17)18(12)20/h3-9H,10H2,1-2H3/b12-7+
InChIKey
BKHZHWPBAHDDIJ-KPKJPENVSA-N
Compound name
(3Z)-6-chloro-3-[(3,4-dimethoxyphenyl)methylidene]thiochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.04303 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.05031 175.5
[M+Na]+ 369.03225 185.4
[M-H]- 345.03575 183.4
[M+NH4]+ 364.07685 191.8
[M+K]+ 385.00619 179.0
[M+H-H2O]+ 329.04029 169.1
[M+HCOO]- 391.04123 187.0
[M+CH3COO]- 405.05688 209.4
[M+Na-2H]- 367.01770 176.5
[M]+ 346.04248 181.3
[M]- 346.04358 181.3
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.