CID 3004575

Nsc658486

Structural Information

Molecular Formula
C15H19N2O5PS
SMILES
CCOP(=O)(/C(=C/N1C2=CC=CC=C2NC1=S)/C(=O)OC)OCC
InChI
InChI=1S/C15H19N2O5PS/c1-4-21-23(19,22-5-2)13(14(18)20-3)10-17-12-9-7-6-8-11(12)16-15(17)24/h6-10H,4-5H2,1-3H3,(H,16,24)/b13-10+
InChIKey
HNJUDWYNIHDMGL-JLHYYAGUSA-N
Compound name
methyl (E)-2-diethoxyphosphoryl-3-(2-sulfanylidene-3H-benzimidazol-1-yl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.07523 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.08251 182.7
[M+Na]+ 393.06445 190.3
[M-H]- 369.06795 182.6
[M+NH4]+ 388.10905 195.6
[M+K]+ 409.03839 186.9
[M+H-H2O]+ 353.07249 173.5
[M+HCOO]- 415.07343 201.7
[M+CH3COO]- 429.08908 209.8
[M+Na-2H]- 391.04990 180.8
[M]+ 370.07468 190.9
[M]- 370.07578 190.9
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

No patent data available for this compound.