CID 389166

Nsc684850

Structural Information

Molecular Formula
C18H23N3O4S
SMILES
CCOC(=O)C(=CNC1=CC=C(C=C1)NC2=NCC(S2)C)C(=O)OCC
InChI
InChI=1S/C18H23N3O4S/c1-4-24-16(22)15(17(23)25-5-2)11-19-13-6-8-14(9-7-13)21-18-20-10-12(3)26-18/h6-9,11-12,19H,4-5,10H2,1-3H3,(H,20,21)
InChIKey
IBDZMXGKNQLYAW-UHFFFAOYSA-N
Compound name
diethyl 2-[[4-[(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amino]anilino]methylidene]propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

377.14093 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.14821 190.4
[M+Na]+ 400.13015 193.9
[M-H]- 376.13365 195.3
[M+NH4]+ 395.17475 202.4
[M+K]+ 416.10409 190.7
[M+H-H2O]+ 360.13819 181.7
[M+HCOO]- 422.13913 206.7
[M+CH3COO]- 436.15478 218.6
[M+Na-2H]- 398.11560 187.3
[M]+ 377.14038 193.8
[M]- 377.14148 193.8
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.