CID 92105

1-methyl-l-histidine

Structural Information

Molecular Formula
C7H11N3O2
SMILES
CN1C=C(N=C1)C[C@@H](C(=O)O)N
InChI
InChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1
InChIKey
BRMWTNUJHUMWMS-LURJTMIESA-N
Compound name
(2S)-2-amino-3-(1-methylimidazol-4-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

102
References

24649
Patents

169.08513 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.092406 135.9
[M+Na]+ 192.074348 143.3
[M-H]- 168.077854 135.5
[M+NH4]+ 187.118953 154.2
[M+K]+ 208.048288 142.1
[M+H-H2O]+ 152.082390 128.9
[M+HCOO]- 214.083331 156.8
[M+CH3COO]- 228.098981 178.4
[M+Na-2H]- 190.059796 138.5
[M]+ 169.08458142 134.4
[M]- 169.08567858 134.4
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