CID 59298253

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

178.07423 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.081506 133.2
[M+Na]+ 201.063448 145.4
[M-H]- 177.066954 138.2
[M+NH4]+ 196.108053 154.0
[M+K]+ 217.037388 143.4
[M+H-H2O]+ 161.071490 127.4
[M+HCOO]- 223.072431 158.8
[M+CH3COO]- 237.088081 182.0
[M+Na-2H]- 199.048896 141.1
[M]+ 178.07368142 137.0
[M]- 178.07477858 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