CID 3019194

83488-01-1

Structural Information

Molecular Formula
C21H17ClN2O5
SMILES
CC1=C(C=C(C=C1)C(=O)OCCCl)N=NC2=C(C(=CC3=CC=CC=C32)C(=O)O)O
InChI
InChI=1S/C21H17ClN2O5/c1-12-6-7-14(21(28)29-9-8-22)11-17(12)23-24-18-15-5-3-2-4-13(15)10-16(19(18)25)20(26)27/h2-7,10-11,25H,8-9H2,1H3,(H,26,27)
InChIKey
CQUZBRWOZHEVIF-UHFFFAOYSA-N
Compound name
4-[[5-(2-chloroethoxycarbonyl)-2-methylphenyl]diazenyl]-3-hydroxynaphthalene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.0826 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.08988 193.4
[M+Na]+ 435.07182 201.4
[M-H]- 411.07532 201.4
[M+NH4]+ 430.11642 205.2
[M+K]+ 451.04576 197.0
[M+H-H2O]+ 395.07986 185.1
[M+HCOO]- 457.08080 212.1
[M+CH3COO]- 471.09645 229.2
[M+Na-2H]- 433.05727 195.9
[M]+ 412.08205 200.4
[M]- 412.08315 200.4
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.