CID 3070454

2-chloro-11-(4-(4-hydroxypentyl)piperazino)-10,11-dihydrodibenzo(b,f)thiepin bis(maleate)

Structural Information

Molecular Formula
C23H29ClN2OS
SMILES
CC1=C2CC(C3=C(C=CC(=C3)Cl)SC2=CC=C1)N4CCN(CC4)CCCCO
InChI
InChI=1S/C23H29ClN2OS/c1-17-5-4-6-22-19(17)16-21(20-15-18(24)7-8-23(20)28-22)26-12-10-25(11-13-26)9-2-3-14-27/h4-8,15,21,27H,2-3,9-14,16H2,1H3
InChIKey
VVHOVAOOAIIPPZ-UHFFFAOYSA-N
Compound name
4-[4-(3-chloro-7-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]butan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.1689 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.17618 198.7
[M+Na]+ 439.15812 204.3
[M-H]- 415.16162 202.4
[M+NH4]+ 434.20272 208.8
[M+K]+ 455.13206 200.5
[M+H-H2O]+ 399.16616 190.0
[M+HCOO]- 461.16710 200.8
[M+CH3COO]- 475.18275 205.2
[M+Na-2H]- 437.14357 197.2
[M]+ 416.16835 196.4
[M]- 416.16945 196.4
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.