CID 55781

87997-52-2

Structural Information

Molecular Formula
C23H27N3S
SMILES
CN1CCN(CC1)CCCC2(C3=CC=CC=C3CSC4=CC=CC=C42)C#N
InChI
InChI=1S/C23H27N3S/c1-25-13-15-26(16-14-25)12-6-11-23(18-24)20-8-3-2-7-19(20)17-27-22-10-5-4-9-21(22)23/h2-5,7-10H,6,11-17H2,1H3
InChIKey
CDORIGHJSQCZRG-UHFFFAOYSA-N
Compound name
11-[3-(4-methylpiperazin-1-yl)propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.19257 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.19985 194.2
[M+Na]+ 400.18179 202.0
[M-H]- 376.18529 197.9
[M+NH4]+ 395.22639 205.5
[M+K]+ 416.15573 194.8
[M+H-H2O]+ 360.18983 179.1
[M+HCOO]- 422.19077 199.5
[M+CH3COO]- 436.20642 200.1
[M+Na-2H]- 398.16724 195.1
[M]+ 377.19202 185.3
[M]- 377.19312 185.3
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.