CID 3083621

N,n,n-trimethyl-histidine

Structural Information

Molecular Formula
C9H16N3O2
SMILES
C[N+](C)(C)C(CC1=CN=CN1)C(=O)O
InChI
InChI=1S/C9H15N3O2/c1-12(2,3)8(9(13)14)4-7-5-10-6-11-7/h5-6,8H,4H2,1-3H3,(H-,10,11,13,14)/p+1
InChIKey
GPPYTCRVKHULJH-UHFFFAOYSA-O
Compound name
[1-carboxy-2-(1H-imidazol-5-yl)ethyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

18
References

384
Patents

198.12425 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.13153 140.9
[M+Na]+ 221.11347 150.8
[M+NH4]+ 216.15807 147.7
[M+K]+ 237.08741 150.5
[M-H]- 197.11697 141.0
[M+Na-2H]- 219.09892 145.5
[M]+ 198.12370 142.3
[M]- 198.12480 142.3
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

patents stripe