CID 135770479

119457-13-5

Structural Information

Molecular Formula
C27H18ClN5O3
SMILES
CC\1=NN(C(=O)/C1=C/C2=CC=C(C=C2)O)C(=O)CN3C4=CC=CC=C4C5=NC6=C(C=CC(=C6)Cl)N=C53
InChI
InChI=1S/C27H18ClN5O3/c1-15-20(12-16-6-9-18(34)10-7-16)27(36)33(31-15)24(35)14-32-23-5-3-2-4-19(23)25-26(32)30-21-11-8-17(28)13-22(21)29-25/h2-13,34H,14H2,1H3/b20-12+
InChIKey
SGXIDOYWNZZUNI-UDWIEESQSA-N
Compound name
(4E)-2-[2-(2-chloroindolo[2,3-b]quinoxalin-6-yl)acetyl]-4-[(4-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

495.1098 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.11708 219.6
[M+Na]+ 518.09902 238.7
[M+NH4]+ 513.14362 225.5
[M+K]+ 534.07296 232.9
[M-H]- 494.10252 224.1
[M+Na-2H]- 516.08447 225.9
[M]+ 495.10925 224.0
[M]- 495.11035 224.0
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.