CID 60301

109219-00-3

Structural Information

Molecular Formula
C13H11NO3S2
SMILES
C1C(S1)COC(=O)CN2C(=O)C3=CC=CC=C3C2=S
InChI
InChI=1S/C13H11NO3S2/c15-11(17-6-8-7-19-8)5-14-12(16)9-3-1-2-4-10(9)13(14)18/h1-4,8H,5-7H2
InChIKey
NBYNEBJULHUEGZ-UHFFFAOYSA-N
Compound name
thiiran-2-ylmethyl 2-(1-oxo-3-sulfanylideneisoindol-2-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.01804 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.02532 159.8
[M+Na]+ 316.00726 170.4
[M-H]- 292.01076 166.4
[M+NH4]+ 311.05186 172.9
[M+K]+ 331.98120 164.5
[M+H-H2O]+ 276.01530 154.1
[M+HCOO]- 338.01624 171.0
[M+CH3COO]- 352.03189 200.3
[M+Na-2H]- 313.99271 158.9
[M]+ 293.01749 166.8
[M]- 293.01859 166.8
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.