CID 6364802

101001-08-5

Structural Information

Molecular Formula
C17H14OS
SMILES
CC1=CC=C(C=C1)/C=C/2\CSC3=CC=CC=C3C2=O
InChI
InChI=1S/C17H14OS/c1-12-6-8-13(9-7-12)10-14-11-19-16-5-3-2-4-15(16)17(14)18/h2-10H,11H2,1H3/b14-10+
InChIKey
UWZFENWDDPLXQX-GXDHUFHOSA-N
Compound name
(3Z)-3-[(4-methylphenyl)methylidene]thiochromen-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

6
Patents

266.07654 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.08382 157.9
[M+Na]+ 289.06576 166.4
[M-H]- 265.06926 165.5
[M+NH4]+ 284.11036 176.2
[M+K]+ 305.03970 160.2
[M+H-H2O]+ 249.07380 150.9
[M+HCOO]- 311.07474 174.0
[M+CH3COO]- 325.09039 170.1
[M+Na-2H]- 287.05121 160.9
[M]+ 266.07599 157.5
[M]- 266.07709 157.5
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