CID 9658048

4-((e)-{[[(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)amino](oxo)acetyl]hydrazono}methyl)-2-methoxyphenyl 3-bromobenzoate

Structural Information

Molecular Formula
C26H21BrN4O5S
SMILES
COC1=C(C=CC(=C1)/C=N/NC(=O)C(=O)NC2=C(C3=C(S2)CCCC3)C#N)OC(=O)C4=CC(=CC=C4)Br
InChI
InChI=1S/C26H21BrN4O5S/c1-35-21-11-15(9-10-20(21)36-26(34)16-5-4-6-17(27)12-16)14-29-31-24(33)23(32)30-25-19(13-28)18-7-2-3-8-22(18)37-25/h4-6,9-12,14H,2-3,7-8H2,1H3,(H,30,32)(H,31,33)/b29-14+
InChIKey
CSIIKVFZKAQFBS-IPPBACCNSA-N
Compound name
[4-[(E)-[[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

580.0416 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.04888 230.4
[M+Na]+ 603.03082 238.9
[M-H]- 579.03432 239.3
[M+NH4]+ 598.07542 238.7
[M+K]+ 619.00476 225.2
[M+H-H2O]+ 563.03886 220.0
[M+HCOO]- 625.03980 243.5
[M+CH3COO]- 639.05545 256.8
[M+Na-2H]- 601.01627 228.4
[M]+ 580.04105 243.9
[M]- 580.04215 243.9
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.