CID 36041

32047-68-0

Structural Information

Molecular Formula
C18H22ClN3
SMILES
CN(C)CCCN1CC2=C(C=C(C=C2)Cl)NC3=CC=CC=C31
InChI
InChI=1S/C18H22ClN3/c1-21(2)10-5-11-22-13-14-8-9-15(19)12-17(14)20-16-6-3-4-7-18(16)22/h3-4,6-9,12,20H,5,10-11,13H2,1-2H3
InChIKey
HZVRDHQRNFQPLV-UHFFFAOYSA-N
Compound name
3-(9-chloro-6,11-dihydrobenzo[b][1,4]benzodiazepin-5-yl)-N,N-dimethylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.15024 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.15752 172.6
[M+Na]+ 338.13946 180.3
[M-H]- 314.14296 175.8
[M+NH4]+ 333.18406 186.9
[M+K]+ 354.11340 178.0
[M+H-H2O]+ 298.14750 164.3
[M+HCOO]- 360.14844 185.3
[M+CH3COO]- 374.16409 182.4
[M+Na-2H]- 336.12491 177.9
[M]+ 315.14969 171.8
[M]- 315.15079 171.8
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.