CID 118854

Einecs 252-654-3

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 213.0
[M+Na]+ 494.12822 216.3
[M-H]- 470.13172 220.0
[M+NH4]+ 489.17282 218.6
[M+K]+ 510.10216 213.1
[M+H-H2O]+ 454.13626 198.9
[M+HCOO]- 516.13720 236.3
[M+CH3COO]- 530.15285 246.1
[M+Na-2H]- 492.11367 215.1
[M]+ 471.13845 213.9
[M]- 471.13955 213.9
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