CID 19350630

2-(1,4-diazepan-1-yl)acetic acid dihydrochloride

Structural Information

Molecular Formula
C7H14N2O2
SMILES
C1CNCCN(C1)CC(=O)O
InChI
InChI=1S/C7H14N2O2/c10-7(11)6-9-4-1-2-8-3-5-9/h8H,1-6H2,(H,10,11)
InChIKey
XORVJCHDZRIULZ-UHFFFAOYSA-N
Compound name
2-(1,4-diazepan-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

158.10553 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.11281 130.5
[M+Na]+ 181.09475 133.1
[M-H]- 157.09825 129.0
[M+NH4]+ 176.13935 145.5
[M+K]+ 197.06869 135.9
[M+H-H2O]+ 141.10279 123.1
[M+HCOO]- 203.10373 144.9
[M+CH3COO]- 217.11938 173.0
[M+Na-2H]- 179.08020 134.4
[M]+ 158.10498 121.3
[M]- 158.10608 121.3
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

patents stripe