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

101
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

literature stripe

Patent stripe

patents stripe