CID 3045670

Vufb10,044

Structural Information

Molecular Formula
C21H26N2O2S
SMILES
COC1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CCN(CC4)CCO
InChI
InChI=1S/C21H26N2O2S/c1-25-17-6-7-21-18(15-17)19(14-16-4-2-3-5-20(16)26-21)23-10-8-22(9-11-23)12-13-24/h2-7,15,19,24H,8-14H2,1H3
InChIKey
WHOLDQVFAWYZSG-UHFFFAOYSA-N
Compound name
2-[4-(3-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

370.1715 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.17878 188.3
[M+Na]+ 393.16072 192.4
[M-H]- 369.16422 192.3
[M+NH4]+ 388.20532 198.8
[M+K]+ 409.13466 190.6
[M+H-H2O]+ 353.16876 179.8
[M+HCOO]- 415.16970 195.4
[M+CH3COO]- 429.18535 195.3
[M+Na-2H]- 391.14617 188.8
[M]+ 370.17095 184.4
[M]- 370.17205 184.4
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.