CID 136108536

6-hydroxy-3-methyl-7-nitro-1,2-benzisoxazole

Structural Information

Molecular Formula
C8H6N2O4
SMILES
CC1=NOC2=C1C=CC(=C2[N+](=O)[O-])O
InChI
InChI=1S/C8H6N2O4/c1-4-5-2-3-6(11)7(10(12)13)8(5)14-9-4/h2-3,11H,1H3
InChIKey
JLAOOOJONJCBFE-UHFFFAOYSA-N
Compound name
3-methyl-7-nitro-1,2-benzoxazol-6-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

194.03276 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.040036 133.8
[M+Na]+ 217.021978 144.6
[M-H]- 193.025484 138.0
[M+NH4]+ 212.066583 152.5
[M+K]+ 232.995918 139.3
[M+H-H2O]+ 177.030020 132.8
[M+HCOO]- 239.030961 158.6
[M+CH3COO]- 253.046611 174.3
[M+Na-2H]- 215.007426 144.2
[M]+ 194.03221142 136.3
[M]- 194.03330858 136.3
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

No patent data available for this compound.