CID 497464

S-[[3-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]methyl]thiohydroxylamine

Structural Information

Molecular Formula
C15H14N2OS2
SMILES
C1=CC=C2C(=C1)N=C(O2)SCC3=CC(=CC=C3)CSN
InChI
InChI=1S/C15H14N2OS2/c16-20-10-12-5-3-4-11(8-12)9-19-15-17-13-6-1-2-7-14(13)18-15/h1-8H,9-10,16H2
InChIKey
SRQGKRLNRYCQSG-UHFFFAOYSA-N
Compound name
S-[[3-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]methyl]thiohydroxylamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

302.05475 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.06203 162.9
[M+Na]+ 325.04397 174.1
[M-H]- 301.04747 170.0
[M+NH4]+ 320.08857 179.2
[M+K]+ 341.01791 168.2
[M+H-H2O]+ 285.05201 156.6
[M+HCOO]- 347.05295 177.6
[M+CH3COO]- 361.06860 175.2
[M+Na-2H]- 323.02942 166.2
[M]+ 302.05420 168.4
[M]- 302.05530 168.4
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.