CID 3058259

Vufb-12324

Structural Information

Molecular Formula
C20H23ClN2S
SMILES
CN1CCN(CC1)C2CCC3=CC=CC=C3SC4=C2C=C(C=C4)Cl
InChI
InChI=1S/C20H23ClN2S/c1-22-10-12-23(13-11-22)18-8-6-15-4-2-3-5-19(15)24-20-9-7-16(21)14-17(18)20/h2-5,7,9,14,18H,6,8,10-13H2,1H3
InChIKey
JUJIBUHWRMASKX-UHFFFAOYSA-N
Compound name
1-(2-chloro-11,12-dihydro-10H-benzo[b][1]benzothiocin-12-yl)-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.12704 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.13432 168.2
[M+Na]+ 381.11626 173.1
[M+NH4]+ 376.16086 171.5
[M+K]+ 397.09020 169.8
[M-H]- 357.11976 170.0
[M+Na-2H]- 379.10171 170.9
[M]+ 358.12649 169.6
[M]- 358.12759 169.6
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.

Patent stripe

No patent data available for this compound.