CID 115857

63918-69-4

Structural Information

Molecular Formula
C22H25Cl2N3
SMILES
CN1CCN(CC1)CCCN2C3=C(C=CC4=C2C=C(C=C4)Cl)C=CC(=C3)Cl
InChI
InChI=1S/C22H25Cl2N3/c1-25-11-13-26(14-12-25)9-2-10-27-21-15-19(23)7-5-17(21)3-4-18-6-8-20(24)16-22(18)27/h3-8,15-16H,2,9-14H2,1H3
InChIKey
BTHNVPOEPFEMNS-UHFFFAOYSA-N
Compound name
2,9-dichloro-11-[3-(4-methylpiperazin-1-yl)propyl]benzo[b][1]benzazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.14255 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.14983 195.1
[M+Na]+ 424.13177 204.4
[M-H]- 400.13527 198.3
[M+NH4]+ 419.17637 205.4
[M+K]+ 440.10571 199.4
[M+H-H2O]+ 384.13981 183.4
[M+HCOO]- 446.14075 198.7
[M+CH3COO]- 460.15640 202.6
[M+Na-2H]- 422.11722 196.6
[M]+ 401.14200 193.6
[M]- 401.14310 193.6
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

No patent data available for this compound.