CID 391228

Nsc690125

Structural Information

Molecular Formula
C18H14N2O2S2
SMILES
C1=CC=C(C=C1)N(C(=O)C2=CC=CS2)C(=S)OCC3=CC=CC=N3
InChI
InChI=1S/C18H14N2O2S2/c21-17(16-10-6-12-24-16)20(15-8-2-1-3-9-15)18(23)22-13-14-7-4-5-11-19-14/h1-12H,13H2
InChIKey
STBJCOMJZRCVNI-UHFFFAOYSA-N
Compound name
O-(pyridin-2-ylmethyl) N-phenyl-N-(thiophene-2-carbonyl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.04968 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.05696 182.1
[M+Na]+ 377.03890 188.7
[M-H]- 353.04240 191.6
[M+NH4]+ 372.08350 195.9
[M+K]+ 393.01284 183.6
[M+H-H2O]+ 337.04694 173.8
[M+HCOO]- 399.04788 196.0
[M+CH3COO]- 413.06353 192.3
[M+Na-2H]- 375.02435 181.6
[M]+ 354.04913 185.3
[M]- 354.05023 185.3
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.