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]+ 195.04004 133.8
[M+Na]+ 217.02198 144.6
[M-H]- 193.02548 138.0
[M+NH4]+ 212.06658 152.5
[M+K]+ 232.99592 139.3
[M+H-H2O]+ 177.03002 132.8
[M+HCOO]- 239.03096 158.6
[M+CH3COO]- 253.04661 174.3
[M+Na-2H]- 215.00743 144.2
[M]+ 194.03221 136.3
[M]- 194.03331 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.