CID 44147636

Benzenesulfonic acid, 4-((1-(((2-methoxyphenyl)amino)carbonyl)-2-oxopropyl)azo)-3-nitro-

Structural Information

Molecular Formula
C17H16N4O8S
SMILES
CC(=O)C(C(=O)NC1=CC=CC=C1OC)N=NC2=C(C=C(C=C2)S(=O)(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C17H16N4O8S/c1-10(22)16(17(23)18-13-5-3-4-6-15(13)29-2)20-19-12-8-7-11(30(26,27)28)9-14(12)21(24)25/h3-9,16H,1-2H3,(H,18,23)(H,26,27,28)
InChIKey
FVWKTMVZBQTTKE-UHFFFAOYSA-N
Compound name
4-[[1-(2-methoxyanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-nitrobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

436.06888 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.07616 191.8
[M+Na]+ 459.05810 193.9
[M-H]- 435.06160 199.1
[M+NH4]+ 454.10270 198.9
[M+K]+ 475.03204 188.7
[M+H-H2O]+ 419.06614 186.4
[M+HCOO]- 481.06708 212.0
[M+CH3COO]- 495.08273 226.6
[M+Na-2H]- 457.04355 197.7
[M]+ 436.06833 194.5
[M]- 436.06943 194.5
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