CID 175475

73385-03-2

Structural Information

Molecular Formula
C17H16N4O8S
SMILES
CC(=O)C(C(=O)NC1=CC=C(C=C1)OC)N=NC2=C(C=C(C=C2)S(=O)(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C17H16N4O8S/c1-10(22)16(17(23)18-11-3-5-12(29-2)6-4-11)20-19-14-8-7-13(30(26,27)28)9-15(14)21(24)25/h3-9,16H,1-2H3,(H,18,23)(H,26,27,28)
InChIKey
NZTZJMJSSOVLNT-UHFFFAOYSA-N
Compound name
4-[[1-(4-methoxyanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-nitrobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

29
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 188.8
[M+Na]+ 459.05810 196.1
[M+NH4]+ 454.10270 191.0
[M+K]+ 475.03204 195.8
[M-H]- 435.06160 190.9
[M+Na-2H]- 457.04355 193.5
[M]+ 436.06833 190.1
[M]- 436.06943 190.1
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