CID 199424

Bayer 52957

Structural Information

Molecular Formula
C11H13ClNO4PS
SMILES
CCOP(=S)(OCC)OC1=NOC2=C1C=C(C=C2)Cl
InChI
InChI=1S/C11H13ClNO4PS/c1-3-14-18(19,15-4-2)17-11-9-7-8(12)5-6-10(9)16-13-11/h5-7H,3-4H2,1-2H3
InChIKey
LHTFYFJZBOWICX-UHFFFAOYSA-N
Compound name
(5-chloro-1,2-benzoxazol-3-yl)oxy-diethoxy-sulfanylidene-lambda5-phosphane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.99915 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.00643 165.7
[M+Na]+ 343.98837 176.8
[M-H]- 319.99187 169.7
[M+NH4]+ 339.03297 182.9
[M+K]+ 359.96231 174.5
[M+H-H2O]+ 303.99641 158.2
[M+HCOO]- 365.99735 184.9
[M+CH3COO]- 380.01300 201.5
[M+Na-2H]- 341.97382 168.1
[M]+ 320.99860 178.5
[M]- 320.99970 178.5
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.