CID 64969

3-methyl-l-histidine

Structural Information

Molecular Formula

C₇H₁₁N₃O₂

SMILES

CN1C=NC=C1C[C@@H](C(=O)O)N

InChI

InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1

InChIKey

JDHILDINMRGULE-LURJTMIESA-N

Compound name

(2S)-2-amino-3-(3-methylimidazol-4-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 713
References: 31081
Patents: 169.08513 Da
Monoisotopic Mass: -3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	170.09241	135.9
[M+Na]+	192.07435	144.3
[M+NH4]+	187.11895	141.7
[M+K]+	208.04829	143.3
[M-H]-	168.07785	134.5
[M+Na-2H]-	190.05980	138.9
[M]+	169.08458	136.2
[M]-	169.08568	136.2

Literature stripe

literature stripe

Patent stripe

patents stripe