CID 81252

2-isobutylbenzoxazole

Structural Information

Molecular Formula
C11H13NO
SMILES
CC(C)CC1=NC2=CC=CC=C2O1
InChI
InChI=1S/C11H13NO/c1-8(2)7-11-12-9-5-3-4-6-10(9)13-11/h3-6,8H,7H2,1-2H3
InChIKey
ZORIKMFUXMCILS-UHFFFAOYSA-N
Compound name
2-(2-methylpropyl)-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

70
Patents

175.09972 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.106996 136.1
[M+Na]+ 198.088938 145.9
[M-H]- 174.092444 140.5
[M+NH4]+ 193.133543 157.0
[M+K]+ 214.062878 144.6
[M+H-H2O]+ 158.096980 130.0
[M+HCOO]- 220.097921 159.2
[M+CH3COO]- 234.113571 181.1
[M+Na-2H]- 196.074386 143.7
[M]+ 175.09917142 140.1
[M]- 175.10026858 140.1
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