CID 79766

2-methyl-6-nitrobenzoxazole

Structural Information

Molecular Formula
C8H6N2O3
SMILES
CC1=NC2=C(O1)C=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C8H6N2O3/c1-5-9-7-3-2-6(10(11)12)4-8(7)13-5/h2-4H,1H3
InChIKey
DPVZLXWUFYMLBK-UHFFFAOYSA-N
Compound name
2-methyl-6-nitro-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

112
Patents

178.03784 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.04512 130.4
[M+Na]+ 201.02706 145.3
[M+NH4]+ 196.07166 139.1
[M+K]+ 217.00100 144.1
[M-H]- 177.03056 134.7
[M+Na-2H]- 199.01251 136.9
[M]+ 178.03729 133.7
[M]- 178.03839 133.7
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

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