CID 104000

Einecs 257-491-1

Structural Information

Molecular Formula
C27H36N3OPS3
SMILES
CC(C)SN(C1=CC=CC=C1)P(=O)(N(C2=CC=CC=C2)SC(C)C)N(C3=CC=CC=C3)SC(C)C
InChI
InChI=1S/C27H36N3OPS3/c1-22(2)33-28(25-16-10-7-11-17-25)32(31,29(34-23(3)4)26-18-12-8-13-19-26)30(35-24(5)6)27-20-14-9-15-21-27/h7-24H,1-6H3
InChIKey
GGYCZPMPPFOWSU-UHFFFAOYSA-N
Compound name
N-bis(N-propan-2-ylsulfanylanilino)phosphoryl-N-propan-2-ylsulfanylaniline
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

20
Patents

545.17584 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.18312 218.1
[M+Na]+ 568.16506 216.5
[M-H]- 544.16856 225.8
[M+NH4]+ 563.20966 223.6
[M+K]+ 584.13900 211.6
[M+H-H2O]+ 528.17310 204.3
[M+HCOO]- 590.17404 228.4
[M+CH3COO]- 604.18969 260.7
[M+Na-2H]- 566.15051 215.2
[M]+ 545.17529 221.0
[M]- 545.17639 221.0
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

patents stripe