CID 2735145

Ccris 4553

Structural Information

Molecular Formula

C₉H₁₄NO₃

SMILES

CC1(C=C(C(N1[O])(C)C)C(=O)O)C

InChI

InChI=1S/C9H14NO3/c1-8(2)5-6(7(11)12)9(3,4)10(8)13/h5H,1-4H3,(H,11,12)

InChIKey

QILCUDCYZVIAQH-UHFFFAOYSA-N

Compound name

None

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 1
Patents: 184.09737 Da
Monoisotopic Mass: -1.9
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]+	185.10465	133.8
[M+Na]+	207.08659	144.2
[M-H]-	183.09009	136.0
[M+NH4]+	202.13119	158.2
[M+K]+	223.06053	143.7
[M+H-H2O]+	167.09463	130.9
[M+HCOO]-	229.09557	154.8
[M+CH3COO]-	243.11122	180.6
[M+Na-2H]-	205.07204	138.2
[M]+	184.09682	136.6
[M]-	184.09792	136.6

Literature stripe

literature stripe

Patent stripe

patents stripe