CID 3045688

Vufb10,082

Structural Information

Molecular Formula
C21H26N2O3S2
SMILES
CS(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CC[N+](CC4)(CCO)[O-]
InChI
InChI=1S/C21H26N2O3S2/c1-28(26)17-6-7-21-18(15-17)19(14-16-4-2-3-5-20(16)27-21)22-8-10-23(25,11-9-22)12-13-24/h2-7,15,19,24H,8-14H2,1H3
InChIKey
GTOXWIDADKKLPO-UHFFFAOYSA-N
Compound name
2-[4-(3-methylsulfinyl-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

418.1385 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.14578 194.7
[M+Na]+ 441.12772 196.7
[M-H]- 417.13122 196.4
[M+NH4]+ 436.17232 203.8
[M+K]+ 457.10166 189.7
[M+H-H2O]+ 401.13576 191.0
[M+HCOO]- 463.13670 194.8
[M+CH3COO]- 477.15235 210.9
[M+Na-2H]- 439.11317 196.5
[M]+ 418.13795 187.1
[M]- 418.13905 187.1
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.