CID 92705

71832-85-4

Structural Information

Molecular Formula
C16H13ClN4O7S
SMILES
CC(=O)C(C(=O)NC1=CC=CC=C1Cl)N=NC2=C(C=C(C=C2)S(=O)(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C16H13ClN4O7S/c1-9(22)15(16(23)18-12-5-3-2-4-11(12)17)20-19-13-7-6-10(29(26,27)28)8-14(13)21(24)25/h2-8,15H,1H3,(H,18,23)(H,26,27,28)
InChIKey
SOHDXWQRPBWYOO-UHFFFAOYSA-N
Compound name
4-[[1-(2-chloroanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-nitrobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

21
Patents

440.01935 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.02663 188.7
[M+Na]+ 463.00857 197.5
[M+NH4]+ 458.05317 192.0
[M+K]+ 478.98251 195.9
[M-H]- 439.01207 191.4
[M+Na-2H]- 460.99402 194.0
[M]+ 440.01880 190.8
[M]- 440.01990 190.8
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