CID 586

Creatine

Structural Information

Molecular Formula

C₄H₉N₃O₂

SMILES

CN(CC(=O)O)C(=N)N

InChI

InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)

InChIKey

CVSVTCORWBXHQV-UHFFFAOYSA-N

Compound name

2-[carbamimidoyl(methyl)amino]acetic acid

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 24732
References: 39260
Patents: 131.06947 Da
Monoisotopic Mass: -1.2
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]+	132.07675	127.3
[M+Na]+	154.05869	133.1
[M+NH4]+	149.10329	133.1
[M+K]+	170.03263	131.4
[M-H]-	130.06219	126.2
[M+Na-2H]-	152.04414	129.0
[M]+	131.06892	127.0
[M]-	131.07002	127.0

Literature stripe

literature stripe

Patent stripe

patents stripe