CID 11834803

91528-35-7

Structural Information

Molecular Formula
C23H29IN2OS
SMILES
CC(C)C1=CC2=C(C=C1)SC3=C(CC2N4CCN(CC4)CCO)C=C(C=C3)I
InChI
InChI=1S/C23H29IN2OS/c1-16(2)17-3-5-23-20(14-17)21(26-9-7-25(8-10-26)11-12-27)15-18-13-19(24)4-6-22(18)28-23/h3-6,13-14,16,21,27H,7-12,15H2,1-2H3
InChIKey
LIMCNUXBDPXQLR-UHFFFAOYSA-N
Compound name
2-[4-(3-iodo-8-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

508.10452 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.11180 195.1
[M+Na]+ 531.09374 192.3
[M-H]- 507.09724 192.0
[M+NH4]+ 526.13834 200.4
[M+K]+ 547.06768 195.5
[M+H-H2O]+ 491.10178 183.5
[M+HCOO]- 553.10272 196.4
[M+CH3COO]- 567.11837 197.7
[M+Na-2H]- 529.07919 183.1
[M]+ 508.10397 188.1
[M]- 508.10507 188.1
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.