CID 9669580

477730-39-5

Structural Information

Molecular Formula
C28H26BrN3O7S
SMILES
CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)C(=O)N/N=C/C3=CC(=C(C=C3)OC(=O)C4=CC(=CC=C4)Br)OC
InChI
InChI=1S/C28H26BrN3O7S/c1-3-38-28(36)23-19-9-4-5-10-22(19)40-26(23)31-24(33)25(34)32-30-15-16-11-12-20(21(13-16)37-2)39-27(35)17-7-6-8-18(29)14-17/h6-8,11-15H,3-5,9-10H2,1-2H3,(H,31,33)(H,32,34)/b30-15+
InChIKey
QMKAWGUIXALTRH-FJEPWZHXSA-N
Compound name
ethyl 2-[[2-[(2E)-2-[[4-(3-bromobenzoyl)oxy-3-methoxyphenyl]methylidene]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

627.0675 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 628.07478 229.8
[M+Na]+ 650.05672 233.2
[M-H]- 626.06022 241.7
[M+NH4]+ 645.10132 237.1
[M+K]+ 666.03066 223.7
[M+H-H2O]+ 610.06476 225.7
[M+HCOO]- 672.06570 243.2
[M+CH3COO]- 686.08135 260.5
[M+Na-2H]- 648.04217 228.3
[M]+ 627.06695 252.8
[M]- 627.06805 252.8
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.