CID 2896

Cyclocreatine

Structural Information

Molecular Formula
C5H9N3O2
SMILES
C1CN(C(=N1)N)CC(=O)O
InChI
InChI=1S/C5H9N3O2/c6-5-7-1-2-8(5)3-4(9)10/h1-3H2,(H2,6,7)(H,9,10)
InChIKey
AMHZIUVRYRVYBA-UHFFFAOYSA-N
Compound name
2-(2-amino-4,5-dihydroimidazol-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

68
References

1568
Patents

143.06947 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 144.07675 128.2
[M+Na]+ 166.05869 135.7
[M-H]- 142.06219 127.5
[M+NH4]+ 161.10329 147.4
[M+K]+ 182.03263 134.6
[M+H-H2O]+ 126.06673 121.4
[M+HCOO]- 188.06767 149.2
[M+CH3COO]- 202.08332 171.8
[M+Na-2H]- 164.04414 132.0
[M]+ 143.06892 125.1
[M]- 143.07002 125.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe