CID 6450433

72796-92-0

Structural Information

Molecular Formula
C22H19N3O7S
SMILES
CC\1=NN(C(=O)/C1=C\C=C/2\N(C3=CC=CC=C3O2)CCC(=O)O)C4=CC=C(C=C4)S(=O)(=O)O
InChI
InChI=1S/C22H19N3O7S/c1-14-17(22(28)25(23-14)15-6-8-16(9-7-15)33(29,30)31)10-11-20-24(13-12-21(26)27)18-4-2-3-5-19(18)32-20/h2-11H,12-13H2,1H3,(H,26,27)(H,29,30,31)/b17-10-,20-11-
InChIKey
CHDGOGCTVGHNTQ-HOYZAGQZSA-N
Compound name
3-[(2Z)-2-[(2Z)-2-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]ethylidene]-1,3-benzoxazol-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

469.09436 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.10164 209.9
[M+Na]+ 492.08358 218.1
[M-H]- 468.08708 216.3
[M+NH4]+ 487.12818 216.3
[M+K]+ 508.05752 213.5
[M+H-H2O]+ 452.09162 203.6
[M+HCOO]- 514.09256 218.7
[M+CH3COO]- 528.10821 226.0
[M+Na-2H]- 490.06903 206.5
[M]+ 469.09381 214.7
[M]- 469.09491 214.7
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

No patent data available for this compound.