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

405
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 141.9
[M+Na]+ 221.11347 147.8
[M-H]- 197.11697 141.9
[M+NH4]+ 216.15807 159.1
[M+K]+ 237.08741 141.2
[M+H-H2O]+ 181.12151 138.0
[M+HCOO]- 243.12245 160.8
[M+CH3COO]- 257.13810 176.9
[M+Na-2H]- 219.09892 149.0
[M]+ 198.12370 139.4
[M]- 198.12480 139.4
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