CID 496671

Nsc697136

Structural Information

Molecular Formula
C21H24BrNO3
SMILES
CC1=C(C(=C(C(=O)C1=O)C(C)CCC=C(C)C)O)NC2=CC=CC=C2Br
InChI
InChI=1S/C21H24BrNO3/c1-12(2)8-7-9-13(3)17-20(25)18(14(4)19(24)21(17)26)23-16-11-6-5-10-15(16)22/h5-6,8,10-11,13,23,25H,7,9H2,1-4H3
InChIKey
GXLYXTXAAVZOPJ-UHFFFAOYSA-N
Compound name
4-(2-bromoanilino)-5-hydroxy-3-methyl-6-(6-methylhept-5-en-2-yl)cyclohexa-3,5-diene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.09396 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.10124 191.6
[M+Na]+ 440.08318 200.6
[M-H]- 416.08668 199.1
[M+NH4]+ 435.12778 205.2
[M+K]+ 456.05712 187.2
[M+H-H2O]+ 400.09122 189.2
[M+HCOO]- 462.09216 208.0
[M+CH3COO]- 476.10781 225.5
[M+Na-2H]- 438.06863 189.3
[M]+ 417.09341 210.5
[M]- 417.09451 210.5
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.