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

10
Annotation Hits: 24773
References: 73433
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	126.9
[M+Na]+	154.05869	132.2
[M-H]-	130.06219	127.0
[M+NH4]+	149.10329	147.3
[M+K]+	170.03263	133.2
[M+H-H2O]+	114.06673	121.2
[M+HCOO]-	176.06767	151.5
[M+CH3COO]-	190.08332	179.5
[M+Na-2H]-	152.04414	130.5
[M]+	131.06892	123.2
[M]-	131.07002	123.2

Literature stripe

literature stripe

Patent stripe

patents stripe