CID 135854442

104775-20-4

Structural Information

Molecular Formula
C21H21Cl2NO3
SMILES
CCOC(=O)[C@@H]1C[C@@H]1CN=C(C2=CC=C(C=C2)Cl)C3=C(C(=CC(=C3)Cl)C)O
InChI
InChI=1S/C21H21Cl2NO3/c1-3-27-21(26)17-9-14(17)11-24-19(13-4-6-15(22)7-5-13)18-10-16(23)8-12(2)20(18)25/h4-8,10,14,17,25H,3,9,11H2,1-2H3/t14-,17-/m1/s1
InChIKey
MRYRKVJOVQMZMU-RHSMWYFYSA-N
Compound name
ethyl (1R,2S)-2-[[[(5-chloro-2-hydroxy-3-methylphenyl)-(4-chlorophenyl)methylidene]amino]methyl]cyclopropane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.08984 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.09712 184.1
[M+Na]+ 428.07906 193.5
[M-H]- 404.08256 193.5
[M+NH4]+ 423.12366 192.0
[M+K]+ 444.05300 186.4
[M+H-H2O]+ 388.08710 177.5
[M+HCOO]- 450.08804 197.5
[M+CH3COO]- 464.10369 226.1
[M+Na-2H]- 426.06451 183.0
[M]+ 405.08929 193.0
[M]- 405.09039 193.0
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.