CID 9570541

8-chloro-10-(4-(3-oximinobutyl)piperazino)-10,11-dihydrodibenzo(b,f)thiepin hydrochloride

Structural Information

Molecular Formula
C22H26ClN3OS
SMILES
C/C(=N\O)/CCC1CC2=C(C=CC=C2SC3=C1C=C(C=C3)Cl)N4CCNCC4
InChI
InChI=1S/C22H26ClN3OS/c1-15(25-27)5-6-16-13-19-20(26-11-9-24-10-12-26)3-2-4-21(19)28-22-8-7-17(23)14-18(16)22/h2-4,7-8,14,16,24,27H,5-6,9-13H2,1H3/b25-15+
InChIKey
ODKKUKWXYNKGJJ-MFKUBSTISA-N
Compound name
(NE)-N-[4-(3-chloro-7-piperazin-1-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)butan-2-ylidene]hydroxylamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.1485 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.15578 196.1
[M+Na]+ 438.13772 207.1
[M+NH4]+ 433.18232 203.8
[M+K]+ 454.11166 197.7
[M-H]- 414.14122 200.3
[M+Na-2H]- 436.12317 200.7
[M]+ 415.14795 199.6
[M]- 415.14905 199.6
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.

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No patent data available for this compound.