CID 379622

Nsc664331

Structural Information

Molecular Formula
C13H12N2O2
SMILES
CC1=CC(=O)C2=C1C(=CC=C2)NC3=NCCO3
InChI
InChI=1S/C13H12N2O2/c1-8-7-11(16)9-3-2-4-10(12(8)9)15-13-14-5-6-17-13/h2-4,7H,5-6H2,1H3,(H,14,15)
InChIKey
MRPJJNHJZMWMNV-UHFFFAOYSA-N
Compound name
4-(4,5-dihydro-1,3-oxazol-2-ylamino)-3-methylinden-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.08987 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.09715 148.3
[M+Na]+ 251.07909 157.8
[M-H]- 227.08259 156.2
[M+NH4]+ 246.12369 168.4
[M+K]+ 267.05303 155.3
[M+H-H2O]+ 211.08713 141.9
[M+HCOO]- 273.08807 172.5
[M+CH3COO]- 287.10372 162.3
[M+Na-2H]- 249.06454 152.7
[M]+ 228.08932 149.8
[M]- 228.09042 149.8
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

No patent data available for this compound.