CID 3039681

O-2-butyl s-2-(dimethylamino)ethyl ethylphosphonothioate hydrogen oxalate

Structural Information

Molecular Formula
C10H24NO2PS
SMILES
CCC(C)OP(=O)(CC)SCCN(C)C
InChI
InChI=1S/C10H24NO2PS/c1-6-10(3)13-14(12,7-2)15-9-8-11(4)5/h10H,6-9H2,1-5H3
InChIKey
XKOAODYZUVKRID-UHFFFAOYSA-N
Compound name
2-[butan-2-yloxy(ethyl)phosphoryl]sulfanyl-N,N-dimethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

253.12654 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.13382 161.0
[M+Na]+ 276.11576 165.6
[M-H]- 252.11926 161.1
[M+NH4]+ 271.16036 179.7
[M+K]+ 292.08970 165.5
[M+H-H2O]+ 236.12380 152.6
[M+HCOO]- 298.12474 183.1
[M+CH3COO]- 312.14039 202.5
[M+Na-2H]- 274.10121 158.6
[M]+ 253.12599 168.8
[M]- 253.12709 168.8
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.