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

63
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 189.4
[M+Na]+ 443.06319 192.0
[M-H]- 419.06669 196.9
[M+NH4]+ 438.10779 197.4
[M+K]+ 459.03713 186.1
[M+H-H2O]+ 403.07123 184.3
[M+HCOO]- 465.07217 209.6
[M+CH3COO]- 479.08782 224.4
[M+Na-2H]- 441.04864 194.8
[M]+ 420.07342 190.9
[M]- 420.07452 190.9
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