CID 3041611

Phosphoramidothioic acid, (4-chlorobutyryl)-, o,s-dimethyl ester

Structural Information

Molecular Formula
C6H13ClNO3PS
SMILES
COP(=O)(NC(=O)CCCCl)SC
InChI
InChI=1S/C6H13ClNO3PS/c1-11-12(10,13-2)8-6(9)4-3-5-7/h3-5H2,1-2H3,(H,8,9,10)
InChIKey
ZYKXRUCOWBVUDD-UHFFFAOYSA-N
Compound name
4-chloro-N-[methoxy(methylsulfanyl)phosphoryl]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

245.00423 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.01151 148.4
[M+Na]+ 267.99345 155.4
[M-H]- 243.99695 148.0
[M+NH4]+ 263.03805 167.6
[M+K]+ 283.96739 152.8
[M+H-H2O]+ 228.00149 142.0
[M+HCOO]- 290.00243 167.5
[M+CH3COO]- 304.01808 191.1
[M+Na-2H]- 265.97890 148.7
[M]+ 245.00368 155.7
[M]- 245.00478 155.7
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

patents stripe