CID 135804043

104775-09-9

Structural Information

Molecular Formula
C21H23Cl2NO3
SMILES
CC1=CC(=CC(=C1O)C(=NCCC(C)CCC(=O)O)C2=CC=C(C=C2)Cl)Cl
InChI
InChI=1S/C21H23Cl2NO3/c1-13(3-8-19(25)26)9-10-24-20(15-4-6-16(22)7-5-15)18-12-17(23)11-14(2)21(18)27/h4-7,11-13,27H,3,8-10H2,1-2H3,(H,25,26)
InChIKey
ZURBIGJUOHWSBB-UHFFFAOYSA-N
Compound name
6-[[(5-chloro-2-hydroxy-3-methylphenyl)-(4-chlorophenyl)methylidene]amino]-4-methylhexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.1055 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.11278 193.5
[M+Na]+ 430.09472 200.2
[M-H]- 406.09822 198.1
[M+NH4]+ 425.13932 205.0
[M+K]+ 446.06866 193.3
[M+H-H2O]+ 390.10276 187.3
[M+HCOO]- 452.10370 203.7
[M+CH3COO]- 466.11935 224.2
[M+Na-2H]- 428.08017 190.5
[M]+ 407.10495 198.9
[M]- 407.10605 198.9
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.