CID 77099

3563-52-8

Structural Information

Molecular Formula
C10H13ClNO4PS
SMILES
CCOP(=S)(CC)OC1=C(C=C(C=C1)[N+](=O)[O-])Cl
InChI
InChI=1S/C10H13ClNO4PS/c1-3-15-17(18,4-2)16-10-6-5-8(12(13)14)7-9(10)11/h5-7H,3-4H2,1-2H3
InChIKey
KOYZGOINJGYTFY-UHFFFAOYSA-N
Compound name
(2-chloro-4-nitrophenoxy)-ethoxy-ethyl-sulfanylidene-lambda5-phosphane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

308.99915 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.00643 160.8
[M+Na]+ 331.98837 168.2
[M-H]- 307.99187 164.0
[M+NH4]+ 327.03297 177.0
[M+K]+ 347.96231 160.5
[M+H-H2O]+ 291.99641 158.1
[M+HCOO]- 353.99735 180.9
[M+CH3COO]- 368.01300 195.7
[M+Na-2H]- 329.97382 163.7
[M]+ 308.99860 166.8
[M]- 308.99970 166.8
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

patents stripe