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

28
Patents

158.10553 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.112806 130.5
[M+Na]+ 181.094748 133.1
[M-H]- 157.098254 129.0
[M+NH4]+ 176.139353 145.5
[M+K]+ 197.068688 135.9
[M+H-H2O]+ 141.102790 123.1
[M+HCOO]- 203.103731 144.9
[M+CH3COO]- 217.119381 173.0
[M+Na-2H]- 179.080196 134.4
[M]+ 158.10498142 121.3
[M]- 158.10607858 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