CID 136108536

112429-42-2

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 134.0
[M+Na]+ 217.02198 148.3
[M+NH4]+ 212.06658 141.8
[M+K]+ 232.99592 148.1
[M-H]- 193.02548 137.4
[M+Na-2H]- 215.00743 139.2
[M]+ 194.03221 136.8
[M]- 194.03331 136.8
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.