CID 101277742

213128-61-1

Structural Information

Molecular Formula
C22H26N4O8S
SMILES
CCOC(=O)C1=C(SC(=C1)[N+](=O)[O-])N=NC2=C(C=C(C=C2)N(CCC(=O)OC)CCC(=O)OC)C
InChI
InChI=1S/C22H26N4O8S/c1-5-34-22(29)16-13-18(26(30)31)35-21(16)24-23-17-7-6-15(12-14(17)2)25(10-8-19(27)32-3)11-9-20(28)33-4/h6-7,12-13H,5,8-11H2,1-4H3
InChIKey
JKKNQOFPIJMFDI-UHFFFAOYSA-N
Compound name
ethyl 2-[[4-[bis(3-methoxy-3-oxopropyl)amino]-2-methylphenyl]diazenyl]-5-nitrothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

506.14713 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.15441 220.8
[M+Na]+ 529.13635 221.6
[M-H]- 505.13985 230.4
[M+NH4]+ 524.18095 246.3
[M+K]+ 545.11029 217.8
[M+H-H2O]+ 489.14439 214.7
[M+HCOO]- 551.14533 243.2
[M+CH3COO]- 565.16098 246.4
[M+Na-2H]- 527.12180 219.9
[M]+ 506.14658 230.3
[M]- 506.14768 230.3
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.