CID 135770321

Brn 4602361

Structural Information

Molecular Formula
C27H29N3O2S
SMILES
CCOC1=C(C=CC(=C1)/C=N/N2CCN(CC2)C3CC4=CC=CC=C4SC5=CC=CC=C35)O
InChI
InChI=1S/C27H29N3O2S/c1-2-32-25-17-20(11-12-24(25)31)19-28-30-15-13-29(14-16-30)23-18-21-7-3-5-9-26(21)33-27-10-6-4-8-22(23)27/h3-12,17,19,23,31H,2,13-16,18H2,1H3/b28-19+
InChIKey
XJRMHNIGFWTHPQ-TURZUDJPSA-N
Compound name
4-[(E)-[4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]iminomethyl]-2-ethoxyphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.19806 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.20534 214.3
[M+Na]+ 482.18728 218.0
[M-H]- 458.19078 222.0
[M+NH4]+ 477.23188 221.3
[M+K]+ 498.16122 215.3
[M+H-H2O]+ 442.19532 203.7
[M+HCOO]- 504.19626 223.2
[M+CH3COO]- 518.21191 220.0
[M+Na-2H]- 480.17273 214.6
[M]+ 459.19751 210.3
[M]- 459.19861 210.3
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.