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

252
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

literature stripe

Patent stripe

patents stripe