CID 90638

N-methyl-l-histidine

Structural Information

Molecular Formula
C7H11N3O2
SMILES
CN[C@@H](CC1=CN=CN1)C(=O)O
InChI
InChI=1S/C7H11N3O2/c1-8-6(7(11)12)2-5-3-9-4-10-5/h3-4,6,8H,2H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1
InChIKey
CYZKJBZEIFWZSR-LURJTMIESA-N
Compound name
(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1288
References

6155
Patents

169.08513 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.092406 136.3
[M+Na]+ 192.074348 142.3
[M-H]- 168.077854 134.5
[M+NH4]+ 187.118953 153.7
[M+K]+ 208.048288 140.5
[M+H-H2O]+ 152.082390 129.1
[M+HCOO]- 214.083331 156.3
[M+CH3COO]- 228.098981 175.4
[M+Na-2H]- 190.059796 140.1
[M]+ 169.08458142 133.5
[M]- 169.08567858 133.5
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