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 156.7
[M+Na]+ 316.00152 162.9
[M-H]- 292.00502 158.4
[M+NH4]+ 311.04612 171.6
[M+K]+ 331.97546 157.2
[M+H-H2O]+ 276.00956 152.6
[M+HCOO]- 338.01050 180.4
[M+CH3COO]- 352.02615 190.4
[M+Na-2H]- 313.98697 160.9
[M]+ 293.01175 161.1
[M]- 293.01285 161.1
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.