CID 3055979

Vufb-12353

Structural Information

Molecular Formula
C18H19ClN2S
SMILES
C1CN(CCN1)C2CC3=C(C=CC(=C3)Cl)SC4=CC=CC=C24
InChI
InChI=1S/C18H19ClN2S/c19-14-5-6-17-13(11-14)12-16(21-9-7-20-8-10-21)15-3-1-2-4-18(15)22-17/h1-6,11,16,20H,7-10,12H2
InChIKey
ZYUDAIAKGACNCP-UHFFFAOYSA-N
Compound name
1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

330.09573 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.10301 174.1
[M+Na]+ 353.08495 180.6
[M-H]- 329.08845 178.0
[M+NH4]+ 348.12955 187.2
[M+K]+ 369.05889 176.7
[M+H-H2O]+ 313.09299 166.2
[M+HCOO]- 375.09393 177.8
[M+CH3COO]- 389.10958 182.3
[M+Na-2H]- 351.07040 176.2
[M]+ 330.09518 168.3
[M]- 330.09628 168.3
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