CID 92705

Yoc53axa3q

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
3
Annotation Hits

0
References

22
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 191.8
[M+Na]+ 463.00857 195.2
[M-H]- 439.01207 199.4
[M+NH4]+ 458.05317 199.9
[M+K]+ 478.98251 188.2
[M+H-H2O]+ 423.01661 188.3
[M+HCOO]- 485.01755 208.0
[M+CH3COO]- 499.03320 224.9
[M+Na-2H]- 460.99402 197.2
[M]+ 440.01880 195.4
[M]- 440.01990 195.4
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