CID 474284

Niosh/dh6298985

Structural Information

Molecular Formula
C16H14N2OS2
SMILES
C1C(S1)CSC(=O)C2=CC=C(C=C2)N=NC3=CC=CC=C3
InChI
InChI=1S/C16H14N2OS2/c19-16(21-11-15-10-20-15)12-6-8-14(9-7-12)18-17-13-4-2-1-3-5-13/h1-9,15H,10-11H2
InChIKey
XCAZHLAKTCXQKB-UHFFFAOYSA-N
Compound name
S-(thiiran-2-ylmethyl) 4-phenyldiazenylbenzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.05475 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.06203 160.6
[M+Na]+ 337.04397 168.6
[M-H]- 313.04747 172.3
[M+NH4]+ 332.08857 171.6
[M+K]+ 353.01791 163.1
[M+H-H2O]+ 297.05201 152.0
[M+HCOO]- 359.05295 179.0
[M+CH3COO]- 373.06860 172.1
[M+Na-2H]- 335.02942 164.2
[M]+ 314.05420 165.9
[M]- 314.05530 165.9
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.