CID 9588675

Brn 4581084

Structural Information

Molecular Formula
C25H25N3S
SMILES
C1CN(CCN1C2CC3=CC=CC=C3SC4=CC=CC=C24)/N=C/C5=CC=CC=C5
InChI
InChI=1S/C25H25N3S/c1-2-8-20(9-3-1)19-26-28-16-14-27(15-17-28)23-18-21-10-4-6-12-24(21)29-25-13-7-5-11-22(23)25/h1-13,19,23H,14-18H2/b26-19+
InChIKey
IVTJOPNEOHBRFF-LGUFXXKBSA-N
Compound name
(E)-N-[4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]-1-phenylmethanimine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.1769 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.18418 199.2
[M+Na]+ 422.16612 203.4
[M-H]- 398.16962 207.9
[M+NH4]+ 417.21072 208.9
[M+K]+ 438.14006 199.5
[M+H-H2O]+ 382.17416 188.7
[M+HCOO]- 444.17510 210.0
[M+CH3COO]- 458.19075 206.1
[M+Na-2H]- 420.15157 201.6
[M]+ 399.17635 192.9
[M]- 399.17745 192.9
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.