CID 354028

1-piperazineethanol, 4-(10,11-dihydro-3-fluoro-8-nitrodibenzo(b,f)thiepin-10-yl)-, (z)-2-butenedioate (1:2)

Structural Information

Molecular Formula
C20H22FN3O3S
SMILES
C1CN(CCN1CCO)C2CC3=C(C=C(C=C3)F)SC4=C2C=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C20H22FN3O3S/c21-15-2-1-14-11-18(23-7-5-22(6-8-23)9-10-25)17-13-16(24(26)27)3-4-19(17)28-20(14)12-15/h1-4,12-13,18,25H,5-11H2
InChIKey
SYZQQZSBHCAWAX-UHFFFAOYSA-N
Compound name
2-[4-(9-fluoro-3-nitro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

1
Patents

403.1366 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.14388 191.8
[M+Na]+ 426.12582 194.7
[M-H]- 402.12932 194.8
[M+NH4]+ 421.17042 199.9
[M+K]+ 442.09976 189.4
[M+H-H2O]+ 386.13386 186.2
[M+HCOO]- 448.13480 198.8
[M+CH3COO]- 462.15045 215.1
[M+Na-2H]- 424.11127 193.9
[M]+ 403.13605 184.1
[M]- 403.13715 184.1
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