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

1948
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

literature stripe

Patent stripe

patents stripe