CID 5926788

Nsc407073

Structural Information

Molecular Formula
C16H12O2S
SMILES
C1=CC=C(C=C1)/C=C/C2OC(=O)C3=CC=CC=C3S2
InChI
InChI=1S/C16H12O2S/c17-16-13-8-4-5-9-14(13)19-15(18-16)11-10-12-6-2-1-3-7-12/h1-11,15H/b11-10+
InChIKey
RGNQSOOYPAWNOV-ZHACJKMWSA-N
Compound name
2-[(E)-2-phenylethenyl]-3,1-benzoxathiin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.0558 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.06308 157.1
[M+Na]+ 291.04502 165.3
[M-H]- 267.04852 165.2
[M+NH4]+ 286.08962 173.8
[M+K]+ 307.01896 160.9
[M+H-H2O]+ 251.05306 150.0
[M+HCOO]- 313.05400 173.0
[M+CH3COO]- 327.06965 169.3
[M+Na-2H]- 289.03047 162.1
[M]+ 268.05525 157.9
[M]- 268.05635 157.9
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.