CID 51060953

Ethyl 2-(((2-(2-methyl-3-phenyl-2-propenylidene)hydrazino)(oxo)acetyl)amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Structural Information

Molecular Formula
C23H25N3O4S
SMILES
CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)C(=O)N/N=C/C(=C\C3=CC=CC=C3)/C
InChI
InChI=1S/C23H25N3O4S/c1-3-30-23(29)19-17-11-7-8-12-18(17)31-22(19)25-20(27)21(28)26-24-14-15(2)13-16-9-5-4-6-10-16/h4-6,9-10,13-14H,3,7-8,11-12H2,1-2H3,(H,25,27)(H,26,28)/b15-13-,24-14+
InChIKey
AAMIDXYMLZHQLK-UGGYJGLUSA-N
Compound name
ethyl 2-[[2-[(2E)-2-[(Z)-2-methyl-3-phenylprop-2-enylidene]hydrazinyl]-2-oxoacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

439.1566 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.16388 206.0
[M+Na]+ 462.14582 207.3
[M-H]- 438.14932 213.1
[M+NH4]+ 457.19042 217.5
[M+K]+ 478.11976 203.5
[M+H-H2O]+ 422.15386 197.5
[M+HCOO]- 484.15480 221.9
[M+CH3COO]- 498.17045 234.6
[M+Na-2H]- 460.13127 203.3
[M]+ 439.15605 207.2
[M]- 439.15715 207.2
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.