CID 6507095

Aglycone 14a

Structural Information

Molecular Formula
C8H16NO4PS2
SMILES
CCOP(=O)(/N=C\1/SCC(S1)CO)OCC
InChI
InChI=1S/C8H16NO4PS2/c1-3-12-14(11,13-4-2)9-8-15-6-7(5-10)16-8/h7,10H,3-6H2,1-2H3/b9-8-
InChIKey
XXHGHJSFPMHSGF-HJWRWDBZSA-N
Compound name
[(2Z)-2-diethoxyphosphorylimino-1,3-dithiolan-4-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.02585 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.03313 157.1
[M+Na]+ 308.01507 162.5
[M-H]- 284.01857 158.7
[M+NH4]+ 303.05967 175.3
[M+K]+ 323.98901 160.2
[M+H-H2O]+ 268.02311 148.9
[M+HCOO]- 330.02405 175.3
[M+CH3COO]- 344.03970 196.6
[M+Na-2H]- 306.00052 155.1
[M]+ 285.02530 161.7
[M]- 285.02640 161.7
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

No patent data available for this compound.