CID 118854

35650-01-2

Structural Information

Molecular Formula
C21H21N5O8
SMILES
COC(=O)OCCN(CCOC(=O)OC)C1=CC=C(C=C1)N=NC2=C(C=C(C=C2)[N+](=O)[O-])C#N
InChI
InChI=1S/C21H21N5O8/c1-31-20(27)33-11-9-25(10-12-34-21(28)32-2)17-5-3-16(4-6-17)23-24-19-8-7-18(26(29)30)13-15(19)14-22/h3-8,13H,9-12H2,1-2H3
InChIKey
GTHNVSHMWNWRTL-UHFFFAOYSA-N
Compound name
2-[4-[(2-cyano-4-nitrophenyl)diazenyl]-N-(2-methoxycarbonyloxyethyl)anilino]ethyl methyl carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

471.139 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.14628 207.9
[M+Na]+ 494.12822 215.9
[M+NH4]+ 489.17282 207.4
[M+K]+ 510.10216 210.9
[M-H]- 470.13172 204.2
[M+Na-2H]- 492.11367 209.3
[M]+ 471.13845 206.5
[M]- 471.13955 206.5
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

patents stripe