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]+ 229.097146 148.3
[M+Na]+ 251.079088 157.8
[M-H]- 227.082594 156.2
[M+NH4]+ 246.123693 168.4
[M+K]+ 267.053028 155.3
[M+H-H2O]+ 211.087130 141.9
[M+HCOO]- 273.088071 172.5
[M+CH3COO]- 287.103721 162.3
[M+Na-2H]- 249.064536 152.7
[M]+ 228.08932142 149.8
[M]- 228.09041858 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.