CID 56843426

86242-90-2

Structural Information

Molecular Formula
C18H20N4O6S
SMILES
CC1=CC=CC=C1NC(=O)C(C(C)O)N=NC2=C(C=CC(=C2)S(=O)(=O)N)C(=O)O
InChI
InChI=1S/C18H20N4O6S/c1-10-5-3-4-6-14(10)20-17(24)16(11(2)23)22-21-15-9-12(29(19,27)28)7-8-13(15)18(25)26/h3-9,11,16,23H,1-2H3,(H,20,24)(H,25,26)(H2,19,27,28)
InChIKey
MMXXVXJNMIZKTQ-UHFFFAOYSA-N
Compound name
2-[[3-hydroxy-1-(2-methylanilino)-1-oxobutan-2-yl]diazenyl]-4-sulfamoylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.11035 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.11763 194.1
[M+Na]+ 443.09957 196.9
[M-H]- 419.10307 199.7
[M+NH4]+ 438.14417 202.0
[M+K]+ 459.07351 195.0
[M+H-H2O]+ 403.10761 184.8
[M+HCOO]- 465.10855 211.2
[M+CH3COO]- 479.12420 233.7
[M+Na-2H]- 441.08502 194.5
[M]+ 420.10980 195.6
[M]- 420.11090 195.6
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.