CID 983592

301354-01-8

Structural Information

Molecular Formula
C22H16BrNO3
SMILES
CC1=C(C(=CC=C1)OC2=CC=C(C=C2)N3C(=O)C4=C(C3=O)C=C(C=C4)Br)C
InChI
InChI=1S/C22H16BrNO3/c1-13-4-3-5-20(14(13)2)27-17-9-7-16(8-10-17)24-21(25)18-11-6-15(23)12-19(18)22(24)26/h3-12H,1-2H3
InChIKey
FLQHVDNMQKXBLV-UHFFFAOYSA-N
Compound name
5-bromo-2-[4-(2,3-dimethylphenoxy)phenyl]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

421.03137 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.03865 194.0
[M+Na]+ 444.02059 207.1
[M-H]- 420.02409 206.6
[M+NH4]+ 439.06519 209.8
[M+K]+ 459.99453 194.5
[M+H-H2O]+ 404.02863 191.8
[M+HCOO]- 466.02957 212.9
[M+CH3COO]- 480.04522 207.0
[M+Na-2H]- 442.00604 195.0
[M]+ 421.03082 215.5
[M]- 421.03192 215.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.