CID 165311

5389-27-5

Structural Information

Molecular Formula

C₁₂H₁₇N₂O₃

SMILES

CC1(CC(C(N1[O])(C)C)N2C(=O)C=CC2=O)C

InChI

InChI=1S/C12H17N2O3/c1-11(2)7-8(12(3,4)14(11)17)13-9(15)5-6-10(13)16/h5-6,8H,7H2,1-4H3

InChIKey

HGNHBHXFYUYUIA-UHFFFAOYSA-N

Compound name

None

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 37
References: 1
Patents: 237.12392 Da
Monoisotopic Mass: 0.5
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]+	238.13120	146.1
[M+Na]+	260.11314	157.2
[M-H]-	236.11664	151.7
[M+NH4]+	255.15774	169.5
[M+K]+	276.08708	155.6
[M+H-H2O]+	220.12118	141.7
[M+HCOO]-	282.12212	167.0
[M+CH3COO]-	296.13777	192.2
[M+Na-2H]-	258.09859	147.4
[M]+	237.12337	148.6
[M]-	237.12447	148.6

Literature stripe

literature stripe

Patent stripe

patents stripe