CID 88176

Bayer 69047

Structural Information

Molecular Formula
C11H16NO5PS2
SMILES
CC(C)SC1=C(C=CC(=C1)OP(=S)(OC)OC)[N+](=O)[O-]
InChI
InChI=1S/C11H16NO5PS2/c1-8(2)20-11-7-9(5-6-10(11)12(13)14)17-18(19,15-3)16-4/h5-8H,1-4H3
InChIKey
KKHXDXQJMZXBTP-UHFFFAOYSA-N
Compound name
dimethoxy-(4-nitro-3-propan-2-ylsulfanylphenoxy)-sulfanylidene-lambda5-phosphane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.02075 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.02803 165.7
[M+Na]+ 360.00997 170.6
[M-H]- 336.01347 168.0
[M+NH4]+ 355.05457 179.4
[M+K]+ 375.98391 163.6
[M+H-H2O]+ 320.01801 160.7
[M+HCOO]- 382.01895 183.5
[M+CH3COO]- 396.03460 202.1
[M+Na-2H]- 357.99542 166.9
[M]+ 337.02020 170.4
[M]- 337.02130 170.4
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.