CID 3045601

8-chloro-2,3-dihydroxy-10-(4-methylpiperazino)-10,11-dihydrodibenzo(b,f)thiepin 2hbr 2h2o

Structural Information

Molecular Formula
C19H21ClN2O2S
SMILES
CN1CCN(CC1)C2CC3=CC(=C(C=C3SC4=C2C=C(C=C4)Cl)O)O
InChI
InChI=1S/C19H21ClN2O2S/c1-21-4-6-22(7-5-21)15-8-12-9-16(23)17(24)11-19(12)25-18-3-2-13(20)10-14(15)18/h2-3,9-11,15,23-24H,4-8H2,1H3
InChIKey
CUJLNFKAUOXMHO-UHFFFAOYSA-N
Compound name
8-chloro-6-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-2,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

376.10123 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.10851 185.5
[M+Na]+ 399.09045 193.0
[M-H]- 375.09395 189.1
[M+NH4]+ 394.13505 196.8
[M+K]+ 415.06439 190.4
[M+H-H2O]+ 359.09849 178.2
[M+HCOO]- 421.09943 187.8
[M+CH3COO]- 435.11508 193.3
[M+Na-2H]- 397.07590 185.3
[M]+ 376.10068 182.3
[M]- 376.10178 182.3
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

patents stripe