CID 21115874

Dye yellow no. 62

Structural Information

Molecular Formula
C17H16N4O7S
SMILES
CC1=CC=CC=C1NC(=O)C(C(=O)C)N=NC2=C(C=C(C=C2)S(=O)(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C17H16N4O7S/c1-10-5-3-4-6-13(10)18-17(23)16(11(2)22)20-19-14-8-7-12(29(26,27)28)9-15(14)21(24)25/h3-9,16H,1-2H3,(H,18,23)(H,26,27,28)
InChIKey
SNFDYKQTKIEAFN-UHFFFAOYSA-N
Compound name
4-[[1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-nitrobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

61
Patents

420.07397 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.08125 186.5
[M+Na]+ 443.06319 194.4
[M+NH4]+ 438.10779 189.4
[M+K]+ 459.03713 193.4
[M-H]- 419.06669 189.1
[M+Na-2H]- 441.04864 191.6
[M]+ 420.07342 188.1
[M]- 420.07452 188.1
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