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	132.1
[M+Na]+	178.05869	138.5
[M-H]-	154.06219	130.0
[M+NH4]+	173.10329	149.8
[M+K]+	194.03263	136.6
[M+H-H2O]+	138.06673	125.1
[M+HCOO]-	200.06767	151.7
[M+CH3COO]-	214.08332	171.8
[M+Na-2H]-	176.04414	135.3
[M]+	155.06892	127.9
[M]-	155.07002	127.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

156.07675

132.1

[M+Na]+

178.05869

138.5

[M-H]-

154.06219

130.0

[M+NH4]+

173.10329

149.8

[M+K]+

194.03263

136.6

[M+H-H2O]+

138.06673

125.1

[M+HCOO]-

200.06767

151.7

[M+CH3COO]-

214.08332

171.8

[M+Na-2H]-

176.04414

135.3

[M]+

155.06892

127.9

[M]-

155.07002

127.9

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