CID 43387

Eniclobrate hydrochloride

Structural Information

Molecular Formula
C24H24ClNO3
SMILES
CCC(C)(C(=O)OCC1=CN=CC=C1)OC2=CC=C(C=C2)CC3=CC=C(C=C3)Cl
InChI
InChI=1S/C24H24ClNO3/c1-3-24(2,23(27)28-17-20-5-4-14-26-16-20)29-22-12-8-19(9-13-22)15-18-6-10-21(25)11-7-18/h4-14,16H,3,15,17H2,1-2H3
InChIKey
VKNSAVOURPMBRN-UHFFFAOYSA-N
Compound name
pyridin-3-ylmethyl 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

41
Patents

409.14447 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.15175 199.5
[M+Na]+ 432.13369 205.6
[M-H]- 408.13719 207.0
[M+NH4]+ 427.17829 208.8
[M+K]+ 448.10763 199.4
[M+H-H2O]+ 392.14173 189.0
[M+HCOO]- 454.14267 213.8
[M+CH3COO]- 468.15832 222.0
[M+Na-2H]- 430.11914 202.3
[M]+ 409.14392 205.0
[M]- 409.14502 205.0
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