CID 44153707

Benzenesulfonic acid, 2-((1-(((2-methoxyphenyl)amino)carbonyl)-2-oxopropyl)azo)-5-methyl-, barium salt (2:1)

Structural Information

Molecular Formula
C18H19N3O6S
SMILES
CC1=CC(=C(C=C1)N=NC(C(=O)C)C(=O)NC2=CC=CC=C2OC)S(=O)(=O)O
InChI
InChI=1S/C18H19N3O6S/c1-11-8-9-14(16(10-11)28(24,25)26)20-21-17(12(2)22)18(23)19-13-6-4-5-7-15(13)27-3/h4-10,17H,1-3H3,(H,19,23)(H,24,25,26)
InChIKey
OUKOABRMNNFEBF-UHFFFAOYSA-N
Compound name
2-[[1-(2-methoxyanilino)-1,3-dioxobutan-2-yl]diazenyl]-5-methylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

405.09946 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.106736 191.2
[M+Na]+ 428.088678 195.9
[M-H]- 404.092184 199.0
[M+NH4]+ 423.133283 201.3
[M+K]+ 444.062618 194.1
[M+H-H2O]+ 388.096720 182.0
[M+HCOO]- 450.097661 210.7
[M+CH3COO]- 464.113311 229.6
[M+Na-2H]- 426.074126 193.2
[M]+ 405.09891142 196.9
[M]- 405.10000858 196.9
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