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
2
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]+ 406.10674 191.2
[M+Na]+ 428.08868 195.9
[M-H]- 404.09218 199.0
[M+NH4]+ 423.13328 201.3
[M+K]+ 444.06262 194.1
[M+H-H2O]+ 388.09672 182.0
[M+HCOO]- 450.09766 210.7
[M+CH3COO]- 464.11331 229.6
[M+Na-2H]- 426.07413 193.2
[M]+ 405.09891 196.9
[M]- 405.10001 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