CID 5356375

4-(tert-butylamino)-4-oxo-2-butenoic acid

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

51
Patents

171.08954 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.096816 137.7
[M+Na]+ 194.078758 143.9
[M-H]- 170.082264 136.8
[M+NH4]+ 189.123363 157.3
[M+K]+ 210.052698 143.2
[M+H-H2O]+ 154.086800 133.5
[M+HCOO]- 216.087741 158.3
[M+CH3COO]- 230.103391 178.6
[M+Na-2H]- 192.064206 141.8
[M]+ 171.08899142 137.2
[M]- 171.09008858 137.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe