CID 51749

Vufb-10068

Structural Information

Molecular Formula
C15H14N2S2
SMILES
C1C2=CC=CC=C2C(C3=CC=CC=C3S1)SC(=N)N
InChI
InChI=1S/C15H14N2S2/c16-15(17)19-14-11-6-2-1-5-10(11)9-18-13-8-4-3-7-12(13)14/h1-8,14H,9H2,(H3,16,17)
InChIKey
MGSBSFMZJKJFOB-UHFFFAOYSA-N
Compound name
6,11-dihydrobenzo[c][1]benzothiepin-11-yl carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.05984 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.06712 161.9
[M+Na]+ 309.04906 166.7
[M-H]- 285.05256 166.6
[M+NH4]+ 304.09366 178.2
[M+K]+ 325.02300 165.1
[M+H-H2O]+ 269.05710 157.0
[M+HCOO]- 331.05804 171.9
[M+CH3COO]- 345.07369 171.3
[M+Na-2H]- 307.03451 165.2
[M]+ 286.05929 157.4
[M]- 286.06039 157.4
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.