CID 525787

4,5-dimethyl-2-pentyloxazole

Structural Information

Molecular Formula
C10H17NO
SMILES
CCCCCC1=NC(=C(O1)C)C
InChI
InChI=1S/C10H17NO/c1-4-5-6-7-10-11-8(2)9(3)12-10/h4-7H2,1-3H3
InChIKey
HLNGYNXFRKTMHQ-UHFFFAOYSA-N
Compound name
4,5-dimethyl-2-pentyl-1,3-oxazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

167.13101 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.13829 137.3
[M+Na]+ 190.12023 146.2
[M-H]- 166.12373 140.4
[M+NH4]+ 185.16483 157.8
[M+K]+ 206.09417 145.7
[M+H-H2O]+ 150.12827 131.5
[M+HCOO]- 212.12921 160.3
[M+CH3COO]- 226.14486 181.3
[M+Na-2H]- 188.10568 142.2
[M]+ 167.13046 141.6
[M]- 167.13156 141.6
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