CID 51210

7-fluoro-2-hydroxy-11-(4-methylpiperazino)-10,11-dihydrodibenzo(b,f)thiepin maleate

Structural Information

Molecular Formula
C19H21FN2OS
SMILES
CN1CCN(CC1)C2CC3=C(C=C(C=C3)F)SC4=C2C=C(C=C4)O
InChI
InChI=1S/C19H21FN2OS/c1-21-6-8-22(9-7-21)17-10-13-2-3-14(20)11-19(13)24-18-5-4-15(23)12-16(17)18/h2-5,11-12,17,23H,6-10H2,1H3
InChIKey
IHOYNYISJIXRQB-UHFFFAOYSA-N
Compound name
9-fluoro-5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

344.13586 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.14314 178.8
[M+Na]+ 367.12508 184.9
[M-H]- 343.12858 182.3
[M+NH4]+ 362.16968 190.7
[M+K]+ 383.09902 182.4
[M+H-H2O]+ 327.13312 170.1
[M+HCOO]- 389.13406 185.4
[M+CH3COO]- 403.14971 186.7
[M+Na-2H]- 365.11053 179.0
[M]+ 344.13531 172.6
[M]- 344.13641 172.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe