CID 158618

84267-55-0

Structural Information

Molecular Formula
C19H21N3O5
SMILES
CC(C)(C)C1=C(C(=CC(=C1)CCC(=O)O)N=NC2=CC=CC=C2[N+](=O)[O-])O
InChI
InChI=1S/C19H21N3O5/c1-19(2,3)13-10-12(8-9-17(23)24)11-15(18(13)25)21-20-14-6-4-5-7-16(14)22(26)27/h4-7,10-11,25H,8-9H2,1-3H3,(H,23,24)
InChIKey
XDWMRZMMUMRISN-UHFFFAOYSA-N
Compound name
3-[3-tert-butyl-4-hydroxy-5-[(2-nitrophenyl)diazenyl]phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

371.14813 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.15541 185.4
[M+Na]+ 394.13735 190.1
[M-H]- 370.14085 192.3
[M+NH4]+ 389.18195 196.1
[M+K]+ 410.11129 183.5
[M+H-H2O]+ 354.14539 181.3
[M+HCOO]- 416.14633 209.3
[M+CH3COO]- 430.16198 217.1
[M+Na-2H]- 392.12280 190.8
[M]+ 371.14758 186.4
[M]- 371.14868 186.4
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

patents stripe