CID 135521380

Nsc659387

Structural Information

Molecular Formula
C17H21N4O6PS
SMILES
CCOP(=O)(/C(=C/NC(=S)N=NC1=C(NC2=CC=CC=C21)O)/C(=O)OC)OCC
InChI
InChI=1S/C17H21N4O6PS/c1-4-26-28(24,27-5-2)13(16(23)25-3)10-18-17(29)21-20-14-11-8-6-7-9-12(11)19-15(14)22/h6-10,19,22H,4-5H2,1-3H3,(H,18,29)/b13-10+,21-20?
InChIKey
AWEVIOAFKUERMP-WDVSXTRZSA-N
Compound name
methyl (E)-2-diethoxyphosphoryl-3-[(2-hydroxy-1H-indol-3-yl)iminocarbamothioylamino]prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.09195 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.09923 196.7
[M+Na]+ 463.08117 200.3
[M-H]- 439.08467 198.5
[M+NH4]+ 458.12577 207.1
[M+K]+ 479.05511 198.6
[M+H-H2O]+ 423.08921 186.3
[M+HCOO]- 485.09015 219.7
[M+CH3COO]- 499.10580 231.4
[M+Na-2H]- 461.06662 196.6
[M]+ 440.09140 204.1
[M]- 440.09250 204.1
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.