CID 16684414

Nsc671953

Structural Information

Molecular Formula
C13H13AlBN3O2S2
SMILES
B1(O[Al](O1)N(C(=S)N)/N=C(/C)\C2=CC=CS2)C3=CC=CC=C3
InChI
InChI=1S/C7H9N3S2.C6H5BO2.Al/c1-5(9-10-7(8)11)6-3-2-4-12-6;8-7(9)6-4-2-1-3-5-6;/h2-4H,1H3,(H3,8,10,11);1-5H;/q;-2;+3/p-1/b9-5-;;
InChIKey
VBHWSFBTCIQJGG-XDYVNXDCSA-M
Compound name
1-(2-phenyl-1,3,2,4-dioxaboralumetan-4-yl)-1-[(Z)-1-thiophen-2-ylethylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.03577 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.04305 173.5
[M+Na]+ 368.02499 175.3
[M-H]- 344.02849 184.7
[M+NH4]+ 363.06959 179.8
[M+K]+ 383.99893 177.6
[M+H-H2O]+ 328.03303 158.1
[M+HCOO]- 390.03397 186.5
[M+CH3COO]- 404.04962 217.2
[M+Na-2H]- 366.01044 172.4
[M]+ 345.03522 182.9
[M]- 345.03632 182.9
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.