CID 21884

2,5-dimethylbenzoxazole

Structural Information

Molecular Formula
C9H9NO
SMILES
CC1=CC2=C(C=C1)OC(=N2)C
InChI
InChI=1S/C9H9NO/c1-6-3-4-9-8(5-6)10-7(2)11-9/h3-5H,1-2H3
InChIKey
XVQGFGKAPKEUFT-UHFFFAOYSA-N
Compound name
2,5-dimethyl-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

501
Patents

147.06842 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.075696 125.5
[M+Na]+ 170.057638 137.5
[M-H]- 146.061144 130.6
[M+NH4]+ 165.102243 147.9
[M+K]+ 186.031578 136.1
[M+H-H2O]+ 130.065680 120.1
[M+HCOO]- 192.066621 150.3
[M+CH3COO]- 206.082271 141.5
[M+Na-2H]- 168.043086 134.8
[M]+ 147.06787142 129.8
[M]- 147.06896858 129.8
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