CID 135770317

Brn 4590684

Structural Information

Molecular Formula
C25H25N3OS
SMILES
C1CN(CCN1C2CC3=CC=CC=C3SC4=CC=CC=C24)/N=C/C5=CC=CC=C5O
InChI
InChI=1S/C25H25N3OS/c29-23-10-4-1-8-20(23)18-26-28-15-13-27(14-16-28)22-17-19-7-2-5-11-24(19)30-25-12-6-3-9-21(22)25/h1-12,18,22,29H,13-17H2/b26-18+
InChIKey
OIOOXNHJMSHULR-NLRVBDNBSA-N
Compound name
2-[(E)-[4-(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

415.17184 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.17912 202.5
[M+Na]+ 438.16106 206.8
[M-H]- 414.16456 210.4
[M+NH4]+ 433.20566 211.2
[M+K]+ 454.13500 203.3
[M+H-H2O]+ 398.16910 192.4
[M+HCOO]- 460.17004 212.0
[M+CH3COO]- 474.18569 209.0
[M+Na-2H]- 436.14651 204.3
[M]+ 415.17129 196.4
[M]- 415.17239 196.4
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.