CID 166401

2,4,10-trioxa-7-azaundecan-11-oic acid, 7-(4-((2,6-dichloro-4-nitrophenyl)azo)-3-methylphenyl)-3-oxo-, methyl ester

Structural Information

Molecular Formula
C21H22Cl2N4O8
SMILES
CC1=C(C=CC(=C1)N(CCOC(=O)OC)CCOC(=O)OC)N=NC2=C(C=C(C=C2Cl)[N+](=O)[O-])Cl
InChI
InChI=1S/C21H22Cl2N4O8/c1-13-10-14(26(6-8-34-20(28)32-2)7-9-35-21(29)33-3)4-5-18(13)24-25-19-16(22)11-15(27(30)31)12-17(19)23/h4-5,10-12H,6-9H2,1-3H3
InChIKey
QDGGBOJNWZLJBX-UHFFFAOYSA-N
Compound name
2-[4-[(2,6-dichloro-4-nitrophenyl)diazenyl]-N-(2-methoxycarbonyloxyethyl)-3-methylanilino]ethyl methyl carbonate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

528.0815 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.08878 220.6
[M+Na]+ 551.07072 224.7
[M-H]- 527.07422 230.0
[M+NH4]+ 546.11532 227.6
[M+K]+ 567.04466 220.3
[M+H-H2O]+ 511.07876 216.3
[M+HCOO]- 573.07970 239.8
[M+CH3COO]- 587.09535 248.1
[M+Na-2H]- 549.05617 221.8
[M]+ 528.08095 233.4
[M]- 528.08205 233.4
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.