CID 3065095

106754-69-2

Structural Information

Molecular Formula
C23H29FN2O2S
SMILES
CC(C)C1=CC2=C(C=C1)SC3=C(CC2N4CC[N+](CC4)(CCO)[O-])C=CC(=C3)F
InChI
InChI=1S/C23H29FN2O2S/c1-16(2)17-4-6-22-20(13-17)21(14-18-3-5-19(24)15-23(18)29-22)25-7-9-26(28,10-8-25)11-12-27/h3-6,13,15-16,21,27H,7-12,14H2,1-2H3
InChIKey
UBSPISICIABAQD-UHFFFAOYSA-N
Compound name
2-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-oxidopiperazin-1-ium-1-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.1934 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.20068 196.9
[M+Na]+ 439.18262 199.9
[M-H]- 415.18612 198.3
[M+NH4]+ 434.22722 206.5
[M+K]+ 455.15656 192.5
[M+H-H2O]+ 399.19066 191.6
[M+HCOO]- 461.19160 200.0
[M+CH3COO]- 475.20725 214.8
[M+Na-2H]- 437.16807 197.1
[M]+ 416.19285 188.3
[M]- 416.19395 188.3
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.