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]+ 159.14918 132.9
[M+Na]+ 181.13112 134.9
[M-H]- 157.13462 131.2
[M+NH4]+ 176.17572 148.1
[M+K]+ 197.10506 137.4
[M+H-H2O]+ 141.13916 125.4
[M+HCOO]- 203.14010 146.6
[M+CH3COO]- 217.15575 174.8
[M+Na-2H]- 179.11657 136.3
[M]+ 158.14135 123.4
[M]- 158.14245 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