CID 360919

Nsc623633

Structural Information

Molecular Formula
C23H21N3OPS
SMILES
C1=CC=C(C=C1)[P+](CC(=O)CSC2=NC=NN2)(C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C23H21N3OPS/c27-19(17-29-23-24-18-25-26-23)16-28(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-15,18H,16-17H2,(H,24,25,26)/q+1
InChIKey
JUZNXNFUMVWGMS-UHFFFAOYSA-N
Compound name
[2-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)propyl]-triphenylphosphanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.1143 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.12158 197.8
[M+Na]+ 441.10352 201.5
[M-H]- 417.10702 203.7
[M+NH4]+ 436.14812 204.1
[M+K]+ 457.07746 188.8
[M+H-H2O]+ 401.11156 186.6
[M+HCOO]- 463.11250 214.7
[M+CH3COO]- 477.12815 212.3
[M+Na-2H]- 439.08897 198.5
[M]+ 418.11375 195.1
[M]- 418.11485 195.1
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.