CID 3069745

3,4-dihydro-alpha,alpha'-bis(chloromethyl)-1h-1,5-benzodiazepine-1,5(2h)-diethanol

Structural Information

Molecular Formula
C15H22Cl2N2O2
SMILES
C1CN(C2=CC=CC=C2N(C1)CC(CCl)O)CC(CCl)O
InChI
InChI=1S/C15H22Cl2N2O2/c16-8-12(20)10-18-6-3-7-19(11-13(21)9-17)15-5-2-1-4-14(15)18/h1-2,4-5,12-13,20-21H,3,6-11H2
InChIKey
IEASBLZEYIZUMU-UHFFFAOYSA-N
Compound name
1-chloro-3-[5-(3-chloro-2-hydroxypropyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.10583 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.11311 167.2
[M+Na]+ 355.09505 173.2
[M-H]- 331.09855 165.9
[M+NH4]+ 350.13965 179.0
[M+K]+ 371.06899 171.8
[M+H-H2O]+ 315.10309 159.7
[M+HCOO]- 377.10403 170.9
[M+CH3COO]- 391.11968 204.3
[M+Na-2H]- 353.08050 168.4
[M]+ 332.10528 165.0
[M]- 332.10638 165.0
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

No patent data available for this compound.