CID 119662

27583-41-1

Structural Information

Molecular Formula
C21H19N3O5S
SMILES
CCN1C2=CC=CC=C2OC1=CC=C3C(=NN(C3=O)C4=CC=C(C=C4)S(=O)(=O)O)C
InChI
InChI=1S/C21H19N3O5S/c1-3-23-18-6-4-5-7-19(18)29-20(23)13-12-17-14(2)22-24(21(17)25)15-8-10-16(11-9-15)30(26,27)28/h4-13H,3H2,1-2H3,(H,26,27,28)
InChIKey
ZHDYUNFDUDYQNL-UHFFFAOYSA-N
Compound name
4-[4-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

425.10455 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.11183 202.6
[M+Na]+ 448.09377 213.0
[M-H]- 424.09727 210.4
[M+NH4]+ 443.13837 212.1
[M+K]+ 464.06771 207.5
[M+H-H2O]+ 408.10181 195.9
[M+HCOO]- 470.10275 213.8
[M+CH3COO]- 484.11840 220.2
[M+Na-2H]- 446.07922 199.6
[M]+ 425.10400 207.3
[M]- 425.10510 207.3
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