CID 14047481

113969-07-6

Structural Information

Molecular Formula
C21H21N5O5S
SMILES
CN(CCC(=O)OCCOC1=CC=CC=C1)C2=CC=C(C=C2)N=NC3=NC=C(S3)[N+](=O)[O-]
InChI
InChI=1S/C21H21N5O5S/c1-25(12-11-20(27)31-14-13-30-18-5-3-2-4-6-18)17-9-7-16(8-10-17)23-24-21-22-15-19(32-21)26(28)29/h2-10,15H,11-14H2,1H3
InChIKey
LCDJQVQBUVIIFC-UHFFFAOYSA-N
Compound name
2-phenoxyethyl 3-[N-methyl-4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]anilino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

455.12634 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.13362 201.2
[M+Na]+ 478.11556 211.2
[M+NH4]+ 473.16016 206.5
[M+K]+ 494.08950 207.6
[M-H]- 454.11906 208.4
[M+Na-2H]- 476.10101 209.8
[M]+ 455.12579 204.6
[M]- 455.12689 204.6
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.