PubChemLite - L-histidine (C6H9N3O2)

Structural Information

Molecular Formula

C₆H₉N₃O₂

SMILES

C1=C(NC=N1)C[C@@H](C(=O)O)N

InChI

InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1

InChIKey

HNDVDQJCIGZPNO-YFKPBYRVSA-N

Compound name

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

Related CIDs

2D Structure

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]+	156.07675	132.0
[M+Na]+	178.05869	139.6
[M+NH4]+	173.10329	137.5
[M+K]+	194.03263	139.0
[M-H]-	154.06219	130.0
[M+Na-2H]-	176.04414	134.8
[M]+	155.06892	131.8
[M]-	155.07002	131.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

156.07675

132.0

[M+Na]+

178.05869

139.6

[M+NH4]+

173.10329

137.5

[M+K]+

194.03263

139.0

[M-H]-

154.06219

130.0

[M+Na-2H]-

176.04414

134.8

[M]+

155.06892

131.8

[M]-

155.07002

131.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

L-histidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe