CID 3005063

Nsc669645

Structural Information

Molecular Formula
C24H25N2O4PS2
SMILES
CC(=O)SCCC(NC(=S)NC1=CC=CC=C1)P(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3
InChI
InChI=1S/C24H25N2O4PS2/c1-19(27)33-18-17-23(26-24(32)25-20-11-5-2-6-12-20)31(28,29-21-13-7-3-8-14-21)30-22-15-9-4-10-16-22/h2-16,23H,17-18H2,1H3,(H2,25,26,32)
InChIKey
OLKNURINDSYURV-UHFFFAOYSA-N
Compound name
S-[3-diphenoxyphosphoryl-3-(phenylcarbamothioylamino)propyl] ethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.09933 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.10661 210.4
[M+Na]+ 523.08855 210.7
[M-H]- 499.09205 216.2
[M+NH4]+ 518.13315 216.1
[M+K]+ 539.06249 205.0
[M+H-H2O]+ 483.09659 197.6
[M+HCOO]- 545.09753 226.5
[M+CH3COO]- 559.11318 238.3
[M+Na-2H]- 521.07400 209.3
[M]+ 500.09878 212.5
[M]- 500.09988 212.5
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.