CID 2801

Clomipramine

Structural Information

Molecular Formula
C19H23ClN2
SMILES
CN(C)CCCN1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl
InChI
InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3
InChIKey
GDLIGKIOYRNHDA-UHFFFAOYSA-N
Compound name
3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

3678
References

41726
Patents

314.15497 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.162246 172.8
[M+Na]+ 337.144188 180.3
[M-H]- 313.147694 178.4
[M+NH4]+ 332.188793 189.0
[M+K]+ 353.118128 178.6
[M+H-H2O]+ 297.152230 165.6
[M+HCOO]- 359.153171 187.8
[M+CH3COO]- 373.168821 183.4
[M+Na-2H]- 335.129636 177.7
[M]+ 314.15442142 173.4
[M]- 314.15551858 173.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe