CID 81176

6-guanidinohexanoate

Structural Information

Molecular Formula
C7H15N3O2
SMILES
C(CCC(=O)O)CCN=C(N)N
InChI
InChI=1S/C7H15N3O2/c8-7(9)10-5-3-1-2-4-6(11)12/h1-5H2,(H,11,12)(H4,8,9,10)
InChIKey
NSDYIDKTTPXCRH-UHFFFAOYSA-N
Compound name
6-(diaminomethylideneamino)hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

257
Patents

173.11642 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.12370 139.6
[M+Na]+ 196.10564 143.9
[M-H]- 172.10914 138.6
[M+NH4]+ 191.15024 158.2
[M+K]+ 212.07958 143.3
[M+H-H2O]+ 156.11368 133.3
[M+HCOO]- 218.11462 163.7
[M+CH3COO]- 232.13027 187.1
[M+Na-2H]- 194.09109 142.0
[M]+ 173.11587 136.7
[M]- 173.11697 136.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.