CID 3044588

1-piperazineethanol, 4-(10,11-dihydro-8-fluoro-2-methoxydibenzo(b,f)thiepin-10-yl)-, (z)-2-butenedioate, hydrate (2:2:1)

Structural Information

Molecular Formula
C21H25FN2O2S
SMILES
COC1=CC2=C(C=C1)SC3=C(C=C(C=C3)F)C(C2)N4CCN(CC4)CCO
InChI
InChI=1S/C21H25FN2O2S/c1-26-17-3-5-20-15(12-17)13-19(18-14-16(22)2-4-21(18)27-20)24-8-6-23(7-9-24)10-11-25/h2-5,12,14,19,25H,6-11,13H2,1H3
InChIKey
UABGUSKVPDSCEK-UHFFFAOYSA-N
Compound name
2-[4-(3-fluoro-8-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.16208 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.16936 190.1
[M+Na]+ 411.15130 195.0
[M-H]- 387.15480 193.2
[M+NH4]+ 406.19590 200.2
[M+K]+ 427.12524 193.0
[M+H-H2O]+ 371.15934 180.8
[M+HCOO]- 433.16028 196.2
[M+CH3COO]- 447.17593 197.0
[M+Na-2H]- 409.13675 189.6
[M]+ 388.16153 185.7
[M]- 388.16263 185.7
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.