CID 150780

Histidine, alpha-methyl-

Structural Information

Molecular Formula

C₇H₁₁N₃O₂

SMILES

C[C@](CC1=CN=CN1)(C(=O)O)N

InChI

InChI=1S/C7H11N3O2/c1-7(8,6(11)12)2-5-3-9-4-10-5/h3-4H,2,8H2,1H3,(H,9,10)(H,11,12)/t7-/m0/s1

InChIKey

HRRYYCWYCMJNGA-ZETCQYMHSA-N

Compound name

(2S)-2-amino-3-(1H-imidazol-5-yl)-2-methylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 4903
Patents: 169.08513 Da
Monoisotopic Mass: -3.0
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	135.6
[M+Na]+	192.07435	143.0
[M+NH4]+	187.11895	140.8
[M+K]+	208.04829	142.7
[M-H]-	168.07785	133.2
[M+Na-2H]-	190.05980	138.5
[M]+	169.08458	135.4
[M]-	169.08568	135.4

Literature stripe

literature stripe

Patent stripe

patents stripe