CID 6438389

Ono-rs-082

Structural Information

Molecular Formula
C21H22ClNO3
SMILES
CCCCCC1=CC=C(C=C1)/C=C/C(=O)NC2=C(C=CC(=C2)Cl)C(=O)O
InChI
InChI=1S/C21H22ClNO3/c1-2-3-4-5-15-6-8-16(9-7-15)10-13-20(24)23-19-14-17(22)11-12-18(19)21(25)26/h6-14H,2-5H2,1H3,(H,23,24)(H,25,26)/b13-10+
InChIKey
MDVFITMPFHDRBZ-JLHYYAGUSA-N
Compound name
4-chloro-2-[[(E)-3-(4-pentylphenyl)prop-2-enoyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

49
References

68
Patents

371.1288 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.13608 188.9
[M+Na]+ 394.11802 195.0
[M-H]- 370.12152 193.8
[M+NH4]+ 389.16262 201.0
[M+K]+ 410.09196 187.9
[M+H-H2O]+ 354.12606 181.5
[M+HCOO]- 416.12700 205.2
[M+CH3COO]- 430.14265 216.8
[M+Na-2H]- 392.10347 188.2
[M]+ 371.12825 192.2
[M]- 371.12935 192.2
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

patents stripe