CID 3069746

85095-78-9

Structural Information

Molecular Formula
C11H22Cl2N2O2
SMILES
C1CN(CCN(C1)CC(CCl)O)CC(CCl)O
InChI
InChI=1S/C11H22Cl2N2O2/c12-6-10(16)8-14-2-1-3-15(5-4-14)9-11(17)7-13/h10-11,16-17H,1-9H2
InChIKey
FLERFWIRPBUVGF-UHFFFAOYSA-N
Compound name
1-chloro-3-[4-(3-chloro-2-hydroxypropyl)-1,4-diazepan-1-yl]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

284.10583 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.11311 155.3
[M+Na]+ 307.09505 159.2
[M-H]- 283.09855 152.6
[M+NH4]+ 302.13965 167.5
[M+K]+ 323.06899 159.4
[M+H-H2O]+ 267.10309 147.5
[M+HCOO]- 329.10403 158.8
[M+CH3COO]- 343.11968 195.0
[M+Na-2H]- 305.08050 155.0
[M]+ 284.10528 150.6
[M]- 284.10638 150.6
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