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
2
Annotation Hits

0
References

125
Patents

178.03784 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.045116 130.9
[M+Na]+ 201.027058 141.5
[M-H]- 177.030564 136.1
[M+NH4]+ 196.071663 150.9
[M+K]+ 217.000998 136.6
[M+H-H2O]+ 161.035100 129.6
[M+HCOO]- 223.036041 157.1
[M+CH3COO]- 237.051691 173.8
[M+Na-2H]- 199.012506 142.2
[M]+ 178.03729142 133.5
[M]- 178.03838858 133.5
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