CID 389278

Nsc685031

Structural Information

Molecular Formula
C15H13FO3S2
SMILES
COC1=C(C(=O)C1=O)C2(SCCCS2)C3=CC=C(C=C3)F
InChI
InChI=1S/C15H13FO3S2/c1-19-14-11(12(17)13(14)18)15(20-7-2-8-21-15)9-3-5-10(16)6-4-9/h3-6H,2,7-8H2,1H3
InChIKey
ZIOQOKOXTBQQER-UHFFFAOYSA-N
Compound name
3-[2-(4-fluorophenyl)-1,3-dithian-2-yl]-4-methoxycyclobut-3-ene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.02902 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.03630 159.5
[M+Na]+ 347.01824 166.1
[M-H]- 323.02174 166.8
[M+NH4]+ 342.06284 169.4
[M+K]+ 362.99218 163.9
[M+H-H2O]+ 307.02628 145.8
[M+HCOO]- 369.02722 169.4
[M+CH3COO]- 383.04287 205.8
[M+Na-2H]- 345.00369 159.7
[M]+ 324.02847 169.6
[M]- 324.02957 169.6
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.