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

36
Patents

179.05824 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.06552 131.6
[M+Na]+ 202.04746 144.1
[M-H]- 178.05096 135.7
[M+NH4]+ 197.09206 152.1
[M+K]+ 218.02140 142.2
[M+H-H2O]+ 162.05550 126.3
[M+HCOO]- 224.05644 155.4
[M+CH3COO]- 238.07209 177.3
[M+Na-2H]- 200.03291 139.7
[M]+ 179.05769 136.6
[M]- 179.05879 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