CID 135770323

Brn 4607331

Structural Information

Molecular Formula
C27H28ClN3O2S
SMILES
CCOC1=C(C=CC(=C1)/C=N/N2CCN(CC2)C3CC4=CC=CC=C4SC5=C3C=C(C=C5)Cl)O
InChI
InChI=1S/C27H28ClN3O2S/c1-2-33-25-15-19(7-9-24(25)32)18-29-31-13-11-30(12-14-31)23-16-20-5-3-4-6-26(20)34-27-10-8-21(28)17-22(23)27/h3-10,15,17-18,23,32H,2,11-14,16H2,1H3/b29-18+
InChIKey
AWZZFQYLVCJQTG-RDRPBHBLSA-N
Compound name
4-[(E)-[4-(3-chloro-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

493.1591 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.16638 219.9
[M+Na]+ 516.14832 233.6
[M+NH4]+ 511.19292 227.6
[M+K]+ 532.12226 222.2
[M-H]- 492.15182 226.7
[M+Na-2H]- 514.13377 226.5
[M]+ 493.15855 224.7
[M]- 493.15965 224.7
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.