CID 16684415

Nsc671954

Structural Information

Molecular Formula
C14H14AlBN4O2S
SMILES
B1(O[Al](O1)N(C(=S)N)/N=C(/C)\C2=CC=CC=N2)C3=CC=CC=C3
InChI
InChI=1S/C8H10N4S.C6H5BO2.Al/c1-6(11-12-8(9)13)7-4-2-3-5-10-7;8-7(9)6-4-2-1-3-5-6;/h2-5H,1H3,(H3,9,10,12,13);1-5H;/q;-2;+3/p-1
InChIKey
MRHMKYJTWNTOEY-UHFFFAOYSA-M
Compound name
1-(2-phenyl-1,3,2,4-dioxaboralumetan-4-yl)-1-[(Z)-1-pyridin-2-ylethylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.0746 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.08188 176.9
[M+Na]+ 363.06382 179.0
[M-H]- 339.06732 187.1
[M+NH4]+ 358.10842 179.9
[M+K]+ 379.03776 182.1
[M+H-H2O]+ 323.07186 159.3
[M+HCOO]- 385.07280 193.1
[M+CH3COO]- 399.08845 218.9
[M+Na-2H]- 361.04927 178.7
[M]+ 340.07405 185.7
[M]- 340.07515 185.7
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.