CID 41194

Carboxyfenitrothion

Structural Information

Molecular Formula
C9H10NO7PS
SMILES
COP(=S)(OC)OC1=CC(=C(C=C1)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C9H10NO7PS/c1-15-18(19,16-2)17-6-3-4-8(10(13)14)7(5-6)9(11)12/h3-5H,1-2H3,(H,11,12)
InChIKey
VQQKSYZYVZFNSY-UHFFFAOYSA-N
Compound name
5-dimethoxyphosphinothioyloxy-2-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

0
Patents

306.99155 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.99883 157.3
[M+Na]+ 329.98077 163.2
[M-H]- 305.98427 159.1
[M+NH4]+ 325.02537 171.3
[M+K]+ 345.95471 158.0
[M+H-H2O]+ 289.98881 153.2
[M+HCOO]- 351.98975 180.4
[M+CH3COO]- 366.00540 192.2
[M+Na-2H]- 327.96622 161.1
[M]+ 306.99100 161.8
[M]- 306.99210 161.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.