CID 21128304

21840-65-3

Structural Information

Molecular Formula
C10H12NO3PS
SMILES
CC1=C(C=CC(=C1)OP(=S)(OC)OC)C#N
InChI
InChI=1S/C10H12NO3PS/c1-8-6-10(5-4-9(8)7-11)14-15(16,12-2)13-3/h4-6H,1-3H3
InChIKey
LNQGPDZKGBUYAA-UHFFFAOYSA-N
Compound name
4-dimethoxyphosphinothioyloxy-2-methylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

257.02756 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.03484 149.0
[M+Na]+ 280.01678 159.5
[M+NH4]+ 275.06138 152.8
[M+K]+ 295.99072 150.2
[M-H]- 256.02028 142.4
[M+Na-2H]- 278.00223 151.5
[M]+ 257.02701 148.1
[M]- 257.02811 148.1
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.