CID 3038766

Octoclothepin 5,5-dioxide maleate

Structural Information

Molecular Formula
C19H21ClN2O2S
SMILES
CN1CCN(CC1)C2CC3=CC=CC=C3S(=O)(=O)C4=C2C=C(C=C4)Cl
InChI
InChI=1S/C19H21ClN2O2S/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)25(23,24)19-7-6-15(20)13-16(17)19/h2-7,13,17H,8-12H2,1H3
InChIKey
KCSDOJPJZJKBRL-UHFFFAOYSA-N
Compound name
3-chloro-5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine 11,11-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

376.10123 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.10851 185.8
[M+Na]+ 399.09045 194.8
[M-H]- 375.09395 191.8
[M+NH4]+ 394.13505 199.9
[M+K]+ 415.06439 191.9
[M+H-H2O]+ 359.09849 177.3
[M+HCOO]- 421.09943 191.1
[M+CH3COO]- 435.11508 194.7
[M+Na-2H]- 397.07590 187.7
[M]+ 376.10068 184.3
[M]- 376.10178 184.3
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