CID 5356375

Nsc55572

Structural Information

Molecular Formula

C₈H₁₃NO₃

SMILES

CC(C)(C)NC(=O)/C=C\C(=O)O

InChI

InChI=1S/C8H13NO3/c1-8(2,3)9-6(10)4-5-7(11)12/h4-5H,1-3H3,(H,9,10)(H,11,12)/b5-4-

InChIKey

SATFHIXOSISRKW-PLNGDYQASA-N

Compound name

(Z)-4-(tert-butylamino)-4-oxobut-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 47
Patents: 171.08954 Da
Monoisotopic Mass: 0.3
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]+	172.09682	138.8
[M+Na]+	194.07876	145.9
[M+NH4]+	189.12336	144.0
[M+K]+	210.05270	143.3
[M-H]-	170.08226	135.6
[M+Na-2H]-	192.06421	139.8
[M]+	171.08899	138.3
[M]-	171.09009	138.3

Literature stripe

literature stripe

Patent stripe

patents stripe