CID 135642140

315201-01-5

Structural Information

Molecular Formula
C18H16N4O2S3
SMILES
C1=CC=C(C=C1)CSC2=NN=C(S2)SCC(=O)N/N=C/C3=CC=CC=C3O
InChI
InChI=1S/C18H16N4O2S3/c23-15-9-5-4-8-14(15)10-19-20-16(24)12-26-18-22-21-17(27-18)25-11-13-6-2-1-3-7-13/h1-10,23H,11-12H2,(H,20,24)/b19-10+
InChIKey
YKHOILKMXYNEAT-VXLYETTFSA-N
Compound name
2-[(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.04355 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.05083 189.0
[M+Na]+ 439.03277 196.7
[M-H]- 415.03627 195.0
[M+NH4]+ 434.07737 198.6
[M+K]+ 455.00671 187.1
[M+H-H2O]+ 399.04081 181.0
[M+HCOO]- 461.04175 197.6
[M+CH3COO]- 475.05740 197.1
[M+Na-2H]- 437.01822 190.1
[M]+ 416.04300 191.4
[M]- 416.04410 191.4
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.