CID 135770319

Brn 4596792

Structural Information

Molecular Formula
C25H24ClN3OS
SMILES
C1CN(CCN1C2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl)/N=C/C5=CC=CC=C5O
InChI
InChI=1S/C25H24ClN3OS/c26-20-9-10-25-21(16-20)22(15-18-5-2-4-8-24(18)31-25)28-11-13-29(14-12-28)27-17-19-6-1-3-7-23(19)30/h1-10,16-17,22,30H,11-15H2/b27-17+
InChIKey
WAQQLBYKHDBCPS-WPWMEQJKSA-N
Compound name
2-[(E)-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]iminomethyl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

449.13287 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.14015 208.7
[M+Na]+ 472.12209 215.1
[M-H]- 448.12559 216.5
[M+NH4]+ 467.16669 217.3
[M+K]+ 488.09603 211.0
[M+H-H2O]+ 432.13013 198.5
[M+HCOO]- 494.13107 214.1
[M+CH3COO]- 508.14672 215.2
[M+Na-2H]- 470.10754 209.5
[M]+ 449.13232 205.2
[M]- 449.13342 205.2
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.