CID 3041616

(1-oxopropyl)phosphoramidothioic acid o-methyl s-2-propynyl ester

Structural Information

Molecular Formula
C7H12NO3PS
SMILES
CCC(=O)NP(=O)(OC)SCC#C
InChI
InChI=1S/C7H12NO3PS/c1-4-6-13-12(10,11-3)8-7(9)5-2/h1H,5-6H2,2-3H3,(H,8,9,10)
InChIKey
DHZAMBXHEVGKRJ-UHFFFAOYSA-N
Compound name
N-[methoxy(prop-2-ynylsulfanyl)phosphoryl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

221.02756 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.03484 145.2
[M+Na]+ 244.01678 153.4
[M-H]- 220.02028 144.5
[M+NH4]+ 239.06138 162.4
[M+K]+ 259.99072 152.7
[M+H-H2O]+ 204.02482 132.1
[M+HCOO]- 266.02576 162.8
[M+CH3COO]- 280.04141 196.0
[M+Na-2H]- 242.00223 145.2
[M]+ 221.02701 144.9
[M]- 221.02811 144.9
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.