CID 77798

Tris(4-isocyanatophenyl) thiophosphate

Structural Information

Molecular Formula
C21H12N3O6PS
SMILES
C1=CC(=CC=C1N=C=O)OP(=S)(OC2=CC=C(C=C2)N=C=O)OC3=CC=C(C=C3)N=C=O
InChI
InChI=1S/C21H12N3O6PS/c25-13-22-16-1-7-19(8-2-16)28-31(32,29-20-9-3-17(4-10-20)23-14-26)30-21-11-5-18(6-12-21)24-15-27/h1-12H
InChIKey
KGLSETWPYVUTQX-UHFFFAOYSA-N
Compound name
tris(4-isocyanatophenoxy)-sulfanylidene-lambda5-phosphane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3169
Patents

465.01843 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.02571 201.5
[M+Na]+ 488.00765 207.7
[M-H]- 464.01115 213.6
[M+NH4]+ 483.05225 210.4
[M+K]+ 503.98159 203.9
[M+H-H2O]+ 448.01569 187.2
[M+HCOO]- 510.01663 232.9
[M+CH3COO]- 524.03228 240.8
[M+Na-2H]- 485.99310 205.1
[M]+ 465.01788 209.5
[M]- 465.01898 209.5
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