CID 201495

Brn 2951751

Structural Information

Molecular Formula
C12H17N2O5PS2
SMILES
CCOP(=S)(OCC)SCC(=O)NC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C12H17N2O5PS2/c1-3-18-20(21,19-4-2)22-9-12(15)13-10-5-7-11(8-6-10)14(16)17/h5-8H,3-4,9H2,1-2H3,(H,13,15)
InChIKey
SNWBUAHQUWURFW-UHFFFAOYSA-N
Compound name
2-diethoxyphosphinothioylsulfanyl-N-(4-nitrophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.03165 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.03893 172.4
[M+Na]+ 387.02087 175.2
[M-H]- 363.02437 173.7
[M+NH4]+ 382.06547 184.1
[M+K]+ 402.99481 167.1
[M+H-H2O]+ 347.02891 166.4
[M+HCOO]- 409.02985 190.8
[M+CH3COO]- 423.04550 206.9
[M+Na-2H]- 385.00632 174.5
[M]+ 364.03110 175.2
[M]- 364.03220 175.2
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.