CID 209473

19939-38-9

Structural Information

Molecular Formula
C19H21ClN2OS
SMILES
CN1CCN(CC1)C2CC3=CC=CC=C3S(=O)C4=C2C=C(C=C4)Cl
InChI
InChI=1S/C19H21ClN2OS/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)24(23)19-7-6-15(20)13-16(17)19/h2-7,13,17H,8-12H2,1H3
InChIKey
HEMMOYWLEKLVJE-UHFFFAOYSA-N
Compound name
3-chloro-5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.10632 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.11360 182.7
[M+Na]+ 383.09554 190.8
[M-H]- 359.09904 188.5
[M+NH4]+ 378.14014 195.7
[M+K]+ 399.06948 187.9
[M+H-H2O]+ 343.10358 174.5
[M+HCOO]- 405.10452 187.7
[M+CH3COO]- 419.12017 191.5
[M+Na-2H]- 381.08099 183.3
[M]+ 360.10577 180.2
[M]- 360.10687 180.2
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