CID 6509920

Aglycone 14b

Structural Information

Molecular Formula
C8H14NO4PS2
SMILES
CCOP(=O)(/N=C\1/SC=C(S1)CO)OCC
InChI
InChI=1S/C8H14NO4PS2/c1-3-12-14(11,13-4-2)9-8-15-6-7(5-10)16-8/h6,10H,3-5H2,1-2H3/b9-8-
InChIKey
HXJCSMDPTMGCBH-HJWRWDBZSA-N
Compound name
[(2Z)-2-diethoxyphosphorylimino-1,3-dithiol-4-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.0102 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.01748 155.7
[M+Na]+ 305.99942 163.1
[M-H]- 282.00292 158.2
[M+NH4]+ 301.04402 174.2
[M+K]+ 321.97336 160.3
[M+H-H2O]+ 266.00746 147.3
[M+HCOO]- 328.00840 176.7
[M+CH3COO]- 342.02405 195.9
[M+Na-2H]- 303.98487 155.0
[M]+ 283.00965 162.8
[M]- 283.01075 162.8
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.