CID 391456

Nsc690660

Structural Information

Molecular Formula
C13H16N2O3
SMILES
CC(=O)C1=CC2=C(C=C1)N(C(=O)O2)CCN(C)C
InChI
InChI=1S/C13H16N2O3/c1-9(16)10-4-5-11-12(8-10)18-13(17)15(11)7-6-14(2)3/h4-5,8H,6-7H2,1-3H3
InChIKey
XMIMZNUTJWHFMT-UHFFFAOYSA-N
Compound name
6-acetyl-3-[2-(dimethylamino)ethyl]-1,3-benzoxazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

248.11609 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.12337 154.0
[M+Na]+ 271.10531 164.2
[M-H]- 247.10881 160.3
[M+NH4]+ 266.14991 172.4
[M+K]+ 287.07925 163.6
[M+H-H2O]+ 231.11335 147.2
[M+HCOO]- 293.11429 178.6
[M+CH3COO]- 307.12994 200.4
[M+Na-2H]- 269.09076 158.9
[M]+ 248.11554 161.4
[M]- 248.11664 161.4
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