CID 458595

Guanidinocaproic acid

Structural Information

Molecular Formula
C7H15N3O2
SMILES
CCCCC(C(=O)O)N=C(N)N
InChI
InChI=1S/C7H15N3O2/c1-2-3-4-5(6(11)12)10-7(8)9/h5H,2-4H2,1H3,(H,11,12)(H4,8,9,10)
InChIKey
XUTCRESVECITBR-UHFFFAOYSA-N
Compound name
2-(diaminomethylideneamino)hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

61
Patents

173.11642 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.12370 140.7
[M+Na]+ 196.10564 144.8
[M-H]- 172.10914 139.8
[M+NH4]+ 191.15024 159.2
[M+K]+ 212.07958 144.8
[M+H-H2O]+ 156.11368 134.5
[M+HCOO]- 218.11462 163.8
[M+CH3COO]- 232.13027 188.1
[M+Na-2H]- 194.09109 141.7
[M]+ 173.11587 137.2
[M]- 173.11697 137.2
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.