CID 372104

Nsc646978

Structural Information

Molecular Formula
C16H17N3O3
SMILES
COC(=O)C1=NOC(=C1)CNCCC2=CNC3=CC=CC=C32
InChI
InChI=1S/C16H17N3O3/c1-21-16(20)15-8-12(22-19-15)10-17-7-6-11-9-18-14-5-3-2-4-13(11)14/h2-5,8-9,17-18H,6-7,10H2,1H3
InChIKey
UEUUQAZCLMAQOG-UHFFFAOYSA-N
Compound name
methyl 5-[[2-(1H-indol-3-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.12698 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.13426 167.3
[M+Na]+ 322.11620 175.4
[M-H]- 298.11970 172.5
[M+NH4]+ 317.16080 182.0
[M+K]+ 338.09014 172.3
[M+H-H2O]+ 282.12424 159.2
[M+HCOO]- 344.12518 189.6
[M+CH3COO]- 358.14083 201.1
[M+Na-2H]- 320.10165 171.1
[M]+ 299.12643 171.7
[M]- 299.12753 171.7
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.