CID 54129573

207552-67-8

Structural Information

Molecular Formula
C9H9NO3
SMILES
CN1C2=C(C=C(C=C2)CO)OC1=O
InChI
InChI=1S/C9H9NO3/c1-10-7-3-2-6(5-11)4-8(7)13-9(10)12/h2-4,11H,5H2,1H3
InChIKey
NTKDDPUSWDZXKZ-UHFFFAOYSA-N
Compound name
6-(hydroxymethyl)-3-methyl-1,3-benzoxazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

179.05824 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.065516 131.6
[M+Na]+ 202.047458 144.1
[M-H]- 178.050964 135.7
[M+NH4]+ 197.092063 152.1
[M+K]+ 218.021398 142.2
[M+H-H2O]+ 162.055500 126.3
[M+HCOO]- 224.056441 155.4
[M+CH3COO]- 238.072091 177.3
[M+Na-2H]- 200.032906 139.7
[M]+ 179.05769142 136.6
[M]- 179.05878858 136.6
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