CID 118014

Brn 0993960

Structural Information

Molecular Formula
C14H14N2O2
SMILES
CC(C#C)N(C)C1=NC(=O)C(O1)C2=CC=CC=C2
InChI
InChI=1S/C14H14N2O2/c1-4-10(2)16(3)14-15-13(17)12(18-14)11-8-6-5-7-9-11/h1,5-10,12H,2-3H3
InChIKey
QVXGRIAUKOUKHV-UHFFFAOYSA-N
Compound name
2-[but-3-yn-2-yl(methyl)amino]-5-phenyl-1,3-oxazol-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

242.10553 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.11281 155.7
[M+Na]+ 265.09475 165.1
[M-H]- 241.09825 160.2
[M+NH4]+ 260.13935 170.3
[M+K]+ 281.06869 161.9
[M+H-H2O]+ 225.10279 141.3
[M+HCOO]- 287.10373 172.3
[M+CH3COO]- 301.11938 203.7
[M+Na-2H]- 263.08020 157.0
[M]+ 242.10498 151.3
[M]- 242.10608 151.3
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