CID 173680

3-hydroxymethylfenitrothion

Structural Information

Molecular Formula
C9H12NO6PS
SMILES
COP(=S)(OC)OC1=CC(=C(C=C1)[N+](=O)[O-])CO
InChI
InChI=1S/C9H12NO6PS/c1-14-17(18,15-2)16-8-3-4-9(10(12)13)7(5-8)6-11/h3-5,11H,6H2,1-2H3
InChIKey
ZNSZNFFRGOFSNM-UHFFFAOYSA-N
Compound name
(5-dimethoxyphosphinothioyloxy-2-nitrophenyl)methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.0123 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.01958 155.6
[M+Na]+ 316.00152 165.5
[M+NH4]+ 311.04612 161.1
[M+K]+ 331.97546 163.3
[M-H]- 292.00502 155.7
[M+Na-2H]- 313.98697 158.8
[M]+ 293.01175 157.1
[M]- 293.01285 157.1
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.