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 181.8
[M+Na]+ 403.08178 190.7
[M-H]- 379.08528 185.2
[M+NH4]+ 398.12638 194.3
[M+K]+ 419.05572 186.9
[M+H-H2O]+ 363.08982 172.0
[M+HCOO]- 425.09076 184.5
[M+CH3COO]- 439.10641 190.1
[M+Na-2H]- 401.06723 180.9
[M]+ 380.09201 177.4
[M]- 380.09311 177.4
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