CID 134

4-trimethylammoniobutanoate

Structural Information

Molecular Formula
C7H16NO2
SMILES
C[N+](C)(C)CCCC(=O)O
InChI
InChI=1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3/p+1
InChIKey
JHPNVNIEXXLNTR-UHFFFAOYSA-O
Compound name
3-carboxypropyl(trimethyl)azanium
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

221
References

3308
Patents

146.1181 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.12538 129.1
[M+Na]+ 169.10732 135.6
[M-H]- 145.11082 129.9
[M+NH4]+ 164.15192 150.4
[M+K]+ 185.08126 130.6
[M+H-H2O]+ 129.11536 127.8
[M+HCOO]- 191.11630 151.4
[M+CH3COO]- 205.13195 172.2
[M+Na-2H]- 167.09277 137.9
[M]+ 146.11755 129.2
[M]- 146.11865 129.2
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