CID 112514

62630-92-6

Structural Information

Molecular Formula
C17H15N5O6S
SMILES
COC1=C(C=C(C=C1)S(=O)(=O)O)N=NC2C(=NN(C2=O)C3=CC=CC=C3)C(=O)N
InChI
InChI=1S/C17H15N5O6S/c1-28-13-8-7-11(29(25,26)27)9-12(13)19-20-15-14(16(18)23)21-22(17(15)24)10-5-3-2-4-6-10/h2-9,15H,1H3,(H2,18,23)(H,25,26,27)
InChIKey
KIUYJWQYJVJMAS-UHFFFAOYSA-N
Compound name
3-[(3-carbamoyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]-4-methoxybenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

417.0743 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.08158 193.0
[M+Na]+ 440.06352 200.7
[M-H]- 416.06702 202.3
[M+NH4]+ 435.10812 201.8
[M+K]+ 456.03746 197.3
[M+H-H2O]+ 400.07156 183.5
[M+HCOO]- 462.07250 212.6
[M+CH3COO]- 476.08815 229.5
[M+Na-2H]- 438.04897 195.2
[M]+ 417.07375 197.5
[M]- 417.07485 197.5
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