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 196.2
[M+Na]+ 438.13772 200.8
[M-H]- 414.14122 199.9
[M+NH4]+ 433.18232 205.8
[M+K]+ 454.11166 197.5
[M+H-H2O]+ 398.14576 187.7
[M+HCOO]- 460.14670 199.0
[M+CH3COO]- 474.16235 202.4
[M+Na-2H]- 436.12317 196.1
[M]+ 415.14795 191.8
[M]- 415.14905 191.8
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.