CID 12364607

5-(chloromethyl)-3-cyclohexylisoxazole

Structural Information

Molecular Formula
C10H14ClNO
SMILES
C1CCC(CC1)C2=NOC(=C2)CCl
InChI
InChI=1S/C10H14ClNO/c11-7-9-6-10(12-13-9)8-4-2-1-3-5-8/h6,8H,1-5,7H2
InChIKey
GCAUWBAOTYXXGO-UHFFFAOYSA-N
Compound name
5-(chloromethyl)-3-cyclohexyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

199.07639 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.08367 143.4
[M+Na]+ 222.06561 150.2
[M-H]- 198.06911 148.4
[M+NH4]+ 217.11021 162.3
[M+K]+ 238.03955 147.6
[M+H-H2O]+ 182.07365 136.7
[M+HCOO]- 244.07459 158.7
[M+CH3COO]- 258.09024 155.9
[M+Na-2H]- 220.05106 147.3
[M]+ 199.07584 142.2
[M]- 199.07694 142.2
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