CID 9588681

Brn 4595775

Structural Information

Molecular Formula
C27H30N4S
SMILES
CN(C)C1=CC=C(C=C1)/C=N/N2CCN(CC2)C3CC4=CC=CC=C4SC5=CC=CC=C35
InChI
InChI=1S/C27H30N4S/c1-29(2)23-13-11-21(12-14-23)20-28-31-17-15-30(16-18-31)25-19-22-7-3-5-9-26(22)32-27-10-6-4-8-24(25)27/h3-14,20,25H,15-19H2,1-2H3/b28-20+
InChIKey
BFXFWBVVOHPTLH-VFCFBJKWSA-N
Compound name
4-[(E)-[4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]iminomethyl]-N,N-dimethylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.21912 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.22640 210.5
[M+Na]+ 465.20834 213.7
[M-H]- 441.21184 220.3
[M+NH4]+ 460.25294 218.9
[M+K]+ 481.18228 211.3
[M+H-H2O]+ 425.21638 199.2
[M+HCOO]- 487.21732 221.8
[M+CH3COO]- 501.23297 216.8
[M+Na-2H]- 463.19379 211.6
[M]+ 442.21857 205.8
[M]- 442.21967 205.8
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.