CID 61050234

2-(1,4-diazepan-1-yl)propan-1-ol

Structural Information

Molecular Formula
C8H18N2O
SMILES
CC(CO)N1CCCNCC1
InChI
InChI=1S/C8H18N2O/c1-8(7-11)10-5-2-3-9-4-6-10/h8-9,11H,2-7H2,1H3
InChIKey
AOFFRJDGKFITLJ-UHFFFAOYSA-N
Compound name
2-(1,4-diazepan-1-yl)propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

158.1419 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.149176 132.9
[M+Na]+ 181.131118 134.9
[M-H]- 157.134624 131.2
[M+NH4]+ 176.175723 148.1
[M+K]+ 197.105058 137.4
[M+H-H2O]+ 141.139160 125.4
[M+HCOO]- 203.140101 146.6
[M+CH3COO]- 217.155751 174.8
[M+Na-2H]- 179.116566 136.3
[M]+ 158.14135142 123.4
[M]- 158.14244858 123.4
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