CID 497474

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

Structural Information

Molecular Formula
C15H14N2S3
SMILES
C1=CC=C2C(=C1)N=C(S2)SCC3=CC(=CC=C3)CSN
InChI
InChI=1S/C15H14N2S3/c16-19-10-12-5-3-4-11(8-12)9-18-15-17-13-6-1-2-7-14(13)20-15/h1-8H,9-10,16H2
InChIKey
KTBDYJXDJUWLTB-UHFFFAOYSA-N
Compound name
S-[[3-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]methyl]thiohydroxylamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

318.03192 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.03920 163.6
[M+Na]+ 341.02114 175.0
[M-H]- 317.02464 169.0
[M+NH4]+ 336.06574 180.4
[M+K]+ 356.99508 165.9
[M+H-H2O]+ 301.02918 157.9
[M+HCOO]- 363.03012 172.9
[M+CH3COO]- 377.04577 174.8
[M+Na-2H]- 339.00659 165.7
[M]+ 318.03137 166.9
[M]- 318.03247 166.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.