CID 50324

Vufb-10109

Structural Information

Molecular Formula
C15H13ClN2S2
SMILES
C1C(C2=C(C=CC(=C2)Cl)SC3=CC=CC=C31)SC(=N)N
InChI
InChI=1S/C15H13ClN2S2/c16-10-5-6-13-11(8-10)14(20-15(17)18)7-9-3-1-2-4-12(9)19-13/h1-6,8,14H,7H2,(H3,17,18)
InChIKey
ALKFCWPBEWVEKF-UHFFFAOYSA-N
Compound name
(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl) carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.02087 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.02815 167.6
[M+Na]+ 343.01009 174.4
[M-H]- 319.01359 172.5
[M+NH4]+ 338.05469 183.9
[M+K]+ 358.98403 171.9
[M+H-H2O]+ 303.01813 163.4
[M+HCOO]- 365.01907 173.6
[M+CH3COO]- 379.03472 177.2
[M+Na-2H]- 340.99554 170.1
[M]+ 320.02032 165.4
[M]- 320.02142 165.4
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

No patent data available for this compound.