CID 737587

32046-51-8

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

70
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

No literature data available for this compound.

Patent stripe

patents stripe