CID 10997947

Ec 810-392-2

Structural Information

Molecular Formula

C₁₀H₁₅NO₃

SMILES

CC(C)(C)[C@@H]1N2[C@@H](CCC2=O)C(=O)O1

InChI

InChI=1S/C10H15NO3/c1-10(2,3)9-11-6(8(13)14-9)4-5-7(11)12/h6,9H,4-5H2,1-3H3/t6-,9+/m0/s1

InChIKey

XKHXNEYLUYSDJF-IMTBSYHQSA-N

Compound name

(3R,7aS)-3-tert-butyl-3,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazole-1,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 6
Patents: 197.1052 Da
Monoisotopic Mass: 1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	198.112476	143.2
[M+Na]+	220.094418	152.0
[M-H]-	196.097924	147.2
[M+NH4]+	215.139023	165.0
[M+K]+	236.068358	151.7
[M+H-H2O]+	180.102460	139.4
[M+HCOO]-	242.103401	161.6
[M+CH3COO]-	256.119051	183.5
[M+Na-2H]-	218.079866	146.1
[M]+	197.10465142	144.1
[M]-	197.10574858	144.1

Literature stripe

literature stripe

Patent stripe

patents stripe