CID 121247

Bayer 60737

Structural Information

Molecular Formula
C12H18NO5PS2
SMILES
CCOP(=S)(OCC)OC1=CC(=C(C=C1)[N+](=O)[O-])SCC
InChI
InChI=1S/C12H18NO5PS2/c1-4-16-19(20,17-5-2)18-10-7-8-11(13(14)15)12(9-10)21-6-3/h7-9H,4-6H2,1-3H3
InChIKey
IUBZPGNLBANILH-UHFFFAOYSA-N
Compound name
diethoxy-(3-ethylsulfanyl-4-nitrophenoxy)-sulfanylidene-lambda5-phosphane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.0364 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.04368 171.1
[M+Na]+ 374.02562 175.9
[M-H]- 350.02912 173.1
[M+NH4]+ 369.07022 184.3
[M+K]+ 389.99956 168.1
[M+H-H2O]+ 334.03366 165.7
[M+HCOO]- 396.03460 189.6
[M+CH3COO]- 410.05025 204.5
[M+Na-2H]- 372.01107 172.6
[M]+ 351.03585 176.7
[M]- 351.03695 176.7
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.