CID 101389

64131-85-7

Structural Information

Molecular Formula
C18H12N3O9PS
SMILES
C1=CC(=CC=C1[N+](=O)[O-])OP(=S)(OC2=CC=C(C=C2)[N+](=O)[O-])OC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C18H12N3O9PS/c22-19(23)13-1-7-16(8-2-13)28-31(32,29-17-9-3-14(4-10-17)20(24)25)30-18-11-5-15(6-12-18)21(26)27/h1-12H
InChIKey
DMRUHNJUTAJPSU-UHFFFAOYSA-N
Compound name
tris(4-nitrophenoxy)-sulfanylidene-lambda5-phosphane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

477.00317 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.01045 200.3
[M+Na]+ 499.99239 199.0
[M-H]- 475.99589 207.7
[M+NH4]+ 495.03699 212.5
[M+K]+ 515.96633 184.8
[M+H-H2O]+ 460.00043 199.2
[M+HCOO]- 522.00137 229.8
[M+CH3COO]- 536.01702 214.7
[M+Na-2H]- 497.97784 210.7
[M]+ 477.00262 196.9
[M]- 477.00372 196.9
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