CID 52286

Benzoxazole, 2-(1-ethylpropyl)-

Structural Information

Molecular Formula
C12H15NO
SMILES
CCC(CC)C1=NC2=CC=CC=C2O1
InChI
InChI=1S/C12H15NO/c1-3-9(4-2)12-13-10-7-5-6-8-11(10)14-12/h5-9H,3-4H2,1-2H3
InChIKey
RDAXMDUCABQPMT-UHFFFAOYSA-N
Compound name
2-pentan-3-yl-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

189.11537 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.122646 141.0
[M+Na]+ 212.104588 150.4
[M-H]- 188.108094 145.2
[M+NH4]+ 207.149193 161.3
[M+K]+ 228.078528 148.7
[M+H-H2O]+ 172.112630 134.7
[M+HCOO]- 234.113571 163.7
[M+CH3COO]- 248.129221 184.1
[M+Na-2H]- 210.090036 148.0
[M]+ 189.11482142 145.3
[M]- 189.11591858 145.3
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