CID 3045793

Vufb-10699

Structural Information

Molecular Formula
C19H19ClF2N2S
SMILES
CN1CCN(CC1)C2CC3=C(C=C(C=C3)F)SC4=CC(=C(C=C24)Cl)F
InChI
InChI=1S/C19H19ClF2N2S/c1-23-4-6-24(7-5-23)17-8-12-2-3-13(21)9-18(12)25-19-11-16(22)15(20)10-14(17)19/h2-3,9-11,17H,4-8H2,1H3
InChIKey
FAPGOSVHYQLFEO-UHFFFAOYSA-N
Compound name
1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

380.09256 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.09984 179.0
[M+Na]+ 403.08178 191.1
[M+NH4]+ 398.12638 187.0
[M+K]+ 419.05572 181.9
[M-H]- 379.08528 181.4
[M+Na-2H]- 401.06723 183.9
[M]+ 380.09201 182.2
[M]- 380.09311 182.2
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