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

0
Patents

371.14813 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.155406 185.4
[M+Na]+ 394.137348 190.1
[M-H]- 370.140854 192.3
[M+NH4]+ 389.181953 196.1
[M+K]+ 410.111288 183.5
[M+H-H2O]+ 354.145390 181.3
[M+HCOO]- 416.146331 209.3
[M+CH3COO]- 430.161981 217.1
[M+Na-2H]- 392.122796 190.8
[M]+ 371.14758142 186.4
[M]- 371.14867858 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