CID 393897

Nsc696857

Structural Information

Molecular Formula
C8H17N3O2
SMILES
C1CNCCN(CCN1)CC(=O)O
InChI
InChI=1S/C8H17N3O2/c12-8(13)7-11-5-3-9-1-2-10-4-6-11/h9-10H,1-7H2,(H,12,13)
InChIKey
SQWPTEOHBLSZQE-UHFFFAOYSA-N
Compound name
2-(1,4,7-triazonan-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

32
Patents

187.13208 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.13936 190.3
[M+Na]+ 210.12130 192.6
[M-H]- 186.12480 190.5
[M+NH4]+ 205.16590 190.7
[M+K]+ 226.09524 190.3
[M+H-H2O]+ 170.12934 182.1
[M+HCOO]- 232.13028 191.5
[M+CH3COO]- 246.14593 192.2
[M+Na-2H]- 208.10675 193.3
[M]+ 187.13153 191.0
[M]- 187.13263 191.0
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.