CID 9635919

2-ethoxy-4-(2-((ethylamino)carbothioyl)carbohydrazonoyl)phenyl 4-propoxybenzoate

Structural Information

Molecular Formula
C22H27N3O4S
SMILES
CCCOC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)/C=N/NC(=S)NCC)OCC
InChI
InChI=1S/C22H27N3O4S/c1-4-13-28-18-10-8-17(9-11-18)21(26)29-19-12-7-16(14-20(19)27-6-3)15-24-25-22(30)23-5-2/h7-12,14-15H,4-6,13H2,1-3H3,(H2,23,25,30)/b24-15+
InChIKey
UXCWLSRKHBIRQE-BUVRLJJBSA-N
Compound name
[2-ethoxy-4-[(E)-(ethylcarbamothioylhydrazinylidene)methyl]phenyl] 4-propoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

429.17224 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.17952 204.2
[M+Na]+ 452.16146 207.5
[M-H]- 428.16496 211.1
[M+NH4]+ 447.20606 213.9
[M+K]+ 468.13540 203.3
[M+H-H2O]+ 412.16950 193.8
[M+HCOO]- 474.17044 224.2
[M+CH3COO]- 488.18609 235.6
[M+Na-2H]- 450.14691 203.6
[M]+ 429.17169 210.8
[M]- 429.17279 210.8
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

No patent data available for this compound.