CID 9588711

Brn 4898413

Structural Information

Molecular Formula
C34H28N6O3S
SMILES
C1COCCN1CN2C3=CC=CC=C3/C(=N\C4=NC(=C(S4)N=NC5=CC=C(C=C5)OC6=CC=CC=C6)C7=CC=CC=C7)/C2=O
InChI
InChI=1S/C34H28N6O3S/c41-33-31(28-13-7-8-14-29(28)40(33)23-39-19-21-42-22-20-39)36-34-35-30(24-9-3-1-4-10-24)32(44-34)38-37-25-15-17-27(18-16-25)43-26-11-5-2-6-12-26/h1-18H,19-23H2/b36-31+,38-37?
InChIKey
AVLSXJNXLCENTO-KNCLGTOZSA-N
Compound name
(3E)-1-(morpholin-4-ylmethyl)-3-[[5-[(4-phenoxyphenyl)diazenyl]-4-phenyl-1,3-thiazol-2-yl]imino]indol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

600.19434 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.20162 237.3
[M+Na]+ 623.18356 242.3
[M-H]- 599.18706 256.3
[M+NH4]+ 618.22816 239.1
[M+K]+ 639.15750 236.3
[M+H-H2O]+ 583.19160 223.9
[M+HCOO]- 645.19254 254.3
[M+CH3COO]- 659.20819 243.6
[M+Na-2H]- 621.16901 235.5
[M]+ 600.19379 239.1
[M]- 600.19489 239.1
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.