CID 6436449

(5z)-5-[(4-chlorophenyl)methylidene]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol

Structural Information

Molecular Formula
C17H20ClN3O
SMILES
CC1(CC/C(=C/C2=CC=C(C=C2)Cl)/C1(CN3C=NC=N3)O)C
InChI
InChI=1S/C17H20ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,9,11-12,22H,7-8,10H2,1-2H3/b14-9-
InChIKey
PPDBOQMNKNNODG-ZROIWOOFSA-N
Compound name
(5Z)-5-[(4-chlorophenyl)methylidene]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

42
References

38712
Patents

317.1295 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.13678 172.4
[M+Na]+ 340.11872 182.0
[M-H]- 316.12222 177.5
[M+NH4]+ 335.16332 190.4
[M+K]+ 356.09266 175.3
[M+H-H2O]+ 300.12676 163.7
[M+HCOO]- 362.12770 186.3
[M+CH3COO]- 376.14335 183.2
[M+Na-2H]- 338.10417 172.8
[M]+ 317.12895 172.8
[M]- 317.13005 172.8
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