CID 97182275

Phthalimidomethyl butyl trithiocarbonate

Structural Information

Molecular Formula
C14H15NO2S3
SMILES
CCCCSC(=S)SCN1C(=O)C2=CC=CC=C2C1=O
InChI
InChI=1S/C14H15NO2S3/c1-2-3-8-19-14(18)20-9-15-12(16)10-6-4-5-7-11(10)13(15)17/h4-7H,2-3,8-9H2,1H3
InChIKey
OUCYVVFRLVYRSW-UHFFFAOYSA-N
Compound name
2-(butylsulfanylcarbothioylsulfanylmethyl)isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

66
Patents

325.0265 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.03378 170.4
[M+Na]+ 348.01572 179.4
[M-H]- 324.01922 172.5
[M+NH4]+ 343.06032 187.1
[M+K]+ 363.98966 172.0
[M+H-H2O]+ 308.02376 165.4
[M+HCOO]- 370.02470 174.7
[M+CH3COO]- 384.04035 204.5
[M+Na-2H]- 346.00117 167.6
[M]+ 325.02595 174.8
[M]- 325.02705 174.8
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.