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 205.3
[M+Na]+ 478.11556 207.1
[M-H]- 454.11906 216.9
[M+NH4]+ 473.16016 213.5
[M+K]+ 494.08950 200.8
[M+H-H2O]+ 438.12360 197.6
[M+HCOO]- 500.12454 229.7
[M+CH3COO]- 514.14019 235.2
[M+Na-2H]- 476.10101 209.6
[M]+ 455.12579 210.5
[M]- 455.12689 210.5
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.