CID 3003244

Nsc658824

Structural Information

Molecular Formula
C15H18N3O7PS
SMILES
CCOP(=O)(/C(=C\N1C2=C(C=CC(=C2)[N+](=O)[O-])NC1=S)/C(=O)OC)OCC
InChI
InChI=1S/C15H18N3O7PS/c1-4-24-26(22,25-5-2)13(14(19)23-3)9-17-12-8-10(18(20)21)6-7-11(12)16-15(17)27/h6-9H,4-5H2,1-3H3,(H,16,27)/b13-9-
InChIKey
QNBZXWZURAUMSU-LCYFTJDESA-N
Compound name
methyl (Z)-2-diethoxyphosphoryl-3-(6-nitro-2-sulfanylidene-3H-benzimidazol-1-yl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.0603 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.06758 187.4
[M+Na]+ 438.04952 193.0
[M-H]- 414.05302 187.8
[M+NH4]+ 433.09412 197.2
[M+K]+ 454.02346 186.2
[M+H-H2O]+ 398.05756 182.6
[M+HCOO]- 460.05850 207.1
[M+CH3COO]- 474.07415 211.4
[M+Na-2H]- 436.03497 189.9
[M]+ 415.05975 193.3
[M]- 415.06085 193.3
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.