CID 394553

Nsc698098

Structural Information

Molecular Formula
C17H18O4S2
SMILES
CC(C)OC1=C(C(=O)C1=O)C2(SCCCS2)C3=CC=CC=C3O
InChI
InChI=1S/C17H18O4S2/c1-10(2)21-16-13(14(19)15(16)20)17(22-8-5-9-23-17)11-6-3-4-7-12(11)18/h3-4,6-7,10,18H,5,8-9H2,1-2H3
InChIKey
ULSMOUWZUAOCDB-UHFFFAOYSA-N
Compound name
3-[2-(2-hydroxyphenyl)-1,3-dithian-2-yl]-4-propan-2-yloxycyclobut-3-ene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.06464 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.07192 170.3
[M+Na]+ 373.05386 174.4
[M-H]- 349.05736 176.9
[M+NH4]+ 368.09846 178.1
[M+K]+ 389.02780 172.7
[M+H-H2O]+ 333.06190 157.2
[M+HCOO]- 395.06284 178.0
[M+CH3COO]- 409.07849 209.5
[M+Na-2H]- 371.03931 169.0
[M]+ 350.06409 180.9
[M]- 350.06519 180.9
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.