CID 3021088

85959-60-0

Structural Information

Molecular Formula
C28H18ClN5O4
SMILES
CC1=CC=C(C=C1)N2C(=C(C(=O)NC2=O)C3=NC(=C(C#N)C(=O)NC4=CC=C(C=C4)Cl)C5=CC=CC=C53)O
InChI
InChI=1S/C28H18ClN5O4/c1-15-6-12-18(13-7-15)34-27(37)22(26(36)33-28(34)38)24-20-5-3-2-4-19(20)23(32-24)21(14-30)25(35)31-17-10-8-16(29)9-11-17/h2-13,37H,1H3,(H,31,35)(H,33,36,38)
InChIKey
OGLNEHXQSLFBEQ-UHFFFAOYSA-N
Compound name
N-(4-chlorophenyl)-2-cyano-2-[3-[6-hydroxy-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]isoindol-1-ylidene]acetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

523.10474 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.11202 232.7
[M+Na]+ 546.09396 243.6
[M-H]- 522.09746 237.3
[M+NH4]+ 541.13856 234.5
[M+K]+ 562.06790 231.6
[M+H-H2O]+ 506.10200 214.6
[M+HCOO]- 568.10294 239.9
[M+CH3COO]- 582.11859 236.7
[M+Na-2H]- 544.07941 228.4
[M]+ 523.10419 228.5
[M]- 523.10529 228.5
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.