CID 122437

29637-29-4

Structural Information

Molecular Formula
C23H21N3O5S
SMILES
CCN1C2=CC=CC=C2OC1=CC=CC=C3C(=NN(C3=O)C4=CC=C(C=C4)S(=O)(=O)O)C
InChI
InChI=1S/C23H21N3O5S/c1-3-25-20-9-5-6-10-21(20)31-22(25)11-7-4-8-19-16(2)24-26(23(19)27)17-12-14-18(15-13-17)32(28,29)30/h4-15H,3H2,1-2H3,(H,28,29,30)
InChIKey
ORAPKIMSYPKJRA-UHFFFAOYSA-N
Compound name
4-[4-[4-(3-ethyl-1,3-benzoxazol-2-ylidene)but-2-enylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

451.12018 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.12746 208.4
[M+Na]+ 474.10940 219.7
[M+NH4]+ 469.15400 211.9
[M+K]+ 490.08334 216.1
[M-H]- 450.11290 210.5
[M+Na-2H]- 472.09485 210.6
[M]+ 451.11963 210.7
[M]- 451.12073 210.7
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

patents stripe