CID 120577

Bayer 61035

Structural Information

Molecular Formula
C13H20NO5PS2
SMILES
CCCSC1=C(C=CC(=C1)OP(=S)(OCC)OCC)[N+](=O)[O-]
InChI
InChI=1S/C13H20NO5PS2/c1-4-9-22-13-10-11(7-8-12(13)14(15)16)19-20(21,17-5-2)18-6-3/h7-8,10H,4-6,9H2,1-3H3
InChIKey
ZKSGWWDZVNFNNT-UHFFFAOYSA-N
Compound name
diethoxy-(4-nitro-3-propylsulfanylphenoxy)-sulfanylidene-lambda5-phosphane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.05206 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.05934 175.6
[M+Na]+ 388.04128 179.9
[M-H]- 364.04478 177.5
[M+NH4]+ 383.08588 188.3
[M+K]+ 404.01522 172.0
[M+H-H2O]+ 348.04932 170.0
[M+HCOO]- 410.05026 193.8
[M+CH3COO]- 424.06591 207.4
[M+Na-2H]- 386.02673 176.7
[M]+ 365.05151 181.5
[M]- 365.05261 181.5
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.