CID 166277

Dtxsid6072556

Structural Information

Molecular Formula
C23H21N3O8S2
SMILES
CCN1C2=C(C=CC(=C2)S(=O)(=O)O)OC1=CC=CC=C3C(=NN(C3=O)C4=CC=C(C=C4)S(=O)(=O)O)C
InChI
InChI=1S/C23H21N3O8S2/c1-3-25-20-14-18(36(31,32)33)12-13-21(20)34-22(25)7-5-4-6-19-15(2)24-26(23(19)27)16-8-10-17(11-9-16)35(28,29)30/h4-14H,3H2,1-2H3,(H,28,29,30)(H,31,32,33)
InChIKey
WSJGSBXLYGLAKX-UHFFFAOYSA-N
Compound name
3-ethyl-2-[4-[3-methyl-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]but-2-enylidene]-1,3-benzoxazole-5-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

9
Patents

531.077 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.08428 224.5
[M+Na]+ 554.06622 232.8
[M+NH4]+ 549.11082 225.4
[M+K]+ 570.04016 230.4
[M-H]- 530.06972 223.9
[M+Na-2H]- 552.05167 224.4
[M]+ 531.07645 225.9
[M]- 531.07755 225.9
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