CID 249

Betaine aldehyde

Structural Information

Molecular Formula
C5H12NO
SMILES
C[N+](C)(C)CC=O
InChI
InChI=1S/C5H12NO/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/q+1
InChIKey
SXKNCCSPZDCRFD-UHFFFAOYSA-N
Compound name
trimethyl(2-oxoethyl)azanium
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

222
References

2002
Patents

102.09189 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 103.09917 115.7
[M+Na]+ 125.08111 123.8
[M-H]- 101.08461 118.3
[M+NH4]+ 120.12571 139.7
[M+K]+ 141.05505 119.4
[M+H-H2O]+ 85.089150 114.8
[M+HCOO]- 147.09009 141.0
[M+CH3COO]- 161.10574 166.3
[M+Na-2H]- 123.06656 127.4
[M]+ 102.09134 116.3
[M]- 102.09244 116.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.