CID 135675018

Benzenepropanoic acid, 3-(1,1-dimethylethyl)-4-hydroxy-5-((2-nitrophenyl)azo)-, methyl ester

Structural Information

Molecular Formula
C20H23N3O5
SMILES
CC(C)(C)C1=C(C(=CC(=C1)CCC(=O)OC)N=NC2=CC=CC=C2[N+](=O)[O-])O
InChI
InChI=1S/C20H23N3O5/c1-20(2,3)14-11-13(9-10-18(24)28-4)12-16(19(14)25)22-21-15-7-5-6-8-17(15)23(26)27/h5-8,11-12,25H,9-10H2,1-4H3
InChIKey
WYAOOYQXXBXTAQ-UHFFFAOYSA-N
Compound name
methyl 3-[3-tert-butyl-4-hydroxy-5-[(2-nitrophenyl)diazenyl]phenyl]propanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

18
Patents

385.16376 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.17104 190.9
[M+Na]+ 408.15298 195.7
[M-H]- 384.15648 199.0
[M+NH4]+ 403.19758 201.8
[M+K]+ 424.12692 189.7
[M+H-H2O]+ 368.16102 186.3
[M+HCOO]- 430.16196 215.9
[M+CH3COO]- 444.17761 221.9
[M+Na-2H]- 406.13843 196.1
[M]+ 385.16321 193.9
[M]- 385.16431 193.9
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