CID 59379629

6-(aminomethyl)-3-methyl-2,3-dihydro-1,3-benzoxazol-2-one

Structural Information

Molecular Formula
C9H10N2O2
SMILES
CN1C2=C(C=C(C=C2)CN)OC1=O
InChI
InChI=1S/C9H10N2O2/c1-11-7-3-2-6(5-10)4-8(7)13-9(11)12/h2-4H,5,10H2,1H3
InChIKey
XNYQTDQCTDELDM-UHFFFAOYSA-N
Compound name
6-(aminomethyl)-3-methyl-1,3-benzoxazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

178.07423 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.08151 133.2
[M+Na]+ 201.06345 145.4
[M-H]- 177.06695 138.2
[M+NH4]+ 196.10805 154.0
[M+K]+ 217.03739 143.4
[M+H-H2O]+ 161.07149 127.4
[M+HCOO]- 223.07243 158.8
[M+CH3COO]- 237.08808 182.0
[M+Na-2H]- 199.04890 141.1
[M]+ 178.07368 137.0
[M]- 178.07478 137.0
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