CID 496673

Nsc697138

Structural Information

Molecular Formula
C21H24ClNO3
SMILES
CC1=C(C(=C(C(=O)C1=O)C(C)CCC=C(C)C)NC2=CC=CC=C2Cl)O
InChI
InChI=1S/C21H24ClNO3/c1-12(2)8-7-9-13(3)17-18(19(24)14(4)20(25)21(17)26)23-16-11-6-5-10-15(16)22/h5-6,8,10-11,13,23-24H,7,9H2,1-4H3
InChIKey
ALSWNXRUMWTVEJ-UHFFFAOYSA-N
Compound name
5-(2-chloroanilino)-4-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

373.14447 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.15175 188.3
[M+Na]+ 396.13369 196.0
[M-H]- 372.13719 193.9
[M+NH4]+ 391.17829 201.1
[M+K]+ 412.10763 189.5
[M+H-H2O]+ 356.14173 181.8
[M+HCOO]- 418.14267 203.1
[M+CH3COO]- 432.15832 221.7
[M+Na-2H]- 394.11914 184.7
[M]+ 373.14392 191.5
[M]- 373.14502 191.5
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.