CID 17754075

N-methyldehydrobutyrine

Structural Information

Molecular Formula
C5H9NO2
SMILES
C/C=C(/C(=O)O)\NC
InChI
InChI=1S/C5H9NO2/c1-3-4(6-2)5(7)8/h3,6H,1-2H3,(H,7,8)/b4-3-
InChIKey
XLSUHJCPPCGPHF-ARJAWSKDSA-N
Compound name
(Z)-2-(methylamino)but-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

53
Patents

115.06333 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 116.070606 123.3
[M+Na]+ 138.052548 129.8
[M-H]- 114.056054 122.5
[M+NH4]+ 133.097153 144.8
[M+K]+ 154.026488 129.5
[M+H-H2O]+ 98.060590 118.9
[M+HCOO]- 160.061531 145.8
[M+CH3COO]- 174.077181 169.4
[M+Na-2H]- 136.037996 128.0
[M]+ 115.06278142 121.5
[M]- 115.06387858 121.5
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