CID 500

4-guanidinobutyric acid

Structural Information

Molecular Formula
C5H11N3O2
SMILES
C(CC(=O)O)CN=C(N)N
InChI
InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)
InChIKey
TUHVEAJXIMEOSA-UHFFFAOYSA-N
Compound name
4-(diaminomethylideneamino)butanoic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

44
References

2894
Patents

145.08513 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 146.092406 130.7
[M+Na]+ 168.074348 135.8
[M-H]- 144.077854 130.0
[M+NH4]+ 163.118953 150.3
[M+K]+ 184.048288 135.7
[M+H-H2O]+ 128.082390 124.7
[M+HCOO]- 190.083331 155.3
[M+CH3COO]- 204.098981 181.0
[M+Na-2H]- 166.059796 134.0
[M]+ 145.08458142 127.0
[M]- 145.08567858 127.0
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