CID 57348669

149850-30-6

Structural Information

Molecular Formula
C21H20N6O7
SMILES
CC(=O)NC1=C(C=CC(=C1)N(CC(=O)OC)CC(=O)OC)N=NC2=C(C=C(C=C2)[N+](=O)[O-])C#N
InChI
InChI=1S/C21H20N6O7/c1-13(28)23-19-9-15(26(11-20(29)33-2)12-21(30)34-3)4-7-18(19)25-24-17-6-5-16(27(31)32)8-14(17)10-22/h4-9H,11-12H2,1-3H3,(H,23,28)
InChIKey
DSYAJHRMVXOBRK-UHFFFAOYSA-N
Compound name
methyl 2-[3-acetamido-4-[(2-cyano-4-nitrophenyl)diazenyl]-N-(2-methoxy-2-oxoethyl)anilino]acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

468.13934 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.14662 208.3
[M+Na]+ 491.12856 215.6
[M+NH4]+ 486.17316 207.5
[M+K]+ 507.10250 211.3
[M-H]- 467.13206 204.9
[M+Na-2H]- 489.11401 209.2
[M]+ 468.13879 206.8
[M]- 468.13989 206.8
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

patents stripe