CID 44221892

Chembl565196

Structural Information

Molecular Formula
C17H15N3O4S
SMILES
CCOC(=O)C1=CSC(=N1)N/N=C(\C)/C2=CC3=CC=CC=C3OC2=O
InChI
InChI=1S/C17H15N3O4S/c1-3-23-16(22)13-9-25-17(18-13)20-19-10(2)12-8-11-6-4-5-7-14(11)24-15(12)21/h4-9H,3H2,1-2H3,(H,18,20)/b19-10+
InChIKey
LLRMBQZSAVXCMG-VXLYETTFSA-N
Compound name
ethyl 2-[(2E)-2-[1-(2-oxochromen-3-yl)ethylidene]hydrazinyl]-1,3-thiazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

357.07834 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.08562 181.7
[M+Na]+ 380.06756 190.8
[M-H]- 356.07106 191.1
[M+NH4]+ 375.11216 195.3
[M+K]+ 396.04150 188.1
[M+H-H2O]+ 340.07560 173.4
[M+HCOO]- 402.07654 202.7
[M+CH3COO]- 416.09219 217.1
[M+Na-2H]- 378.05301 185.2
[M]+ 357.07779 190.0
[M]- 357.07889 190.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.