CID 211127

Brn 2164053

Structural Information

Molecular Formula
C13H20NO5PS
SMILES
CC1=C(C=CC(=C1)OP(=S)(OC(C)C)OC(C)C)[N+](=O)[O-]
InChI
InChI=1S/C13H20NO5PS/c1-9(2)17-20(21,18-10(3)4)19-12-6-7-13(14(15)16)11(5)8-12/h6-10H,1-5H3
InChIKey
AKJOMSKIHJWXAW-UHFFFAOYSA-N
Compound name
(3-methyl-4-nitrophenoxy)-di(propan-2-yloxy)-sulfanylidene-lambda5-phosphane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.08 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.08728 171.2
[M+Na]+ 356.06922 175.9
[M-H]- 332.07272 173.9
[M+NH4]+ 351.11382 185.2
[M+K]+ 372.04316 170.8
[M+H-H2O]+ 316.07726 166.8
[M+HCOO]- 378.07820 192.9
[M+CH3COO]- 392.09385 204.3
[M+Na-2H]- 354.05467 171.6
[M]+ 333.07945 176.4
[M]- 333.08055 176.4
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.