CID 391226

Nsc690123

Structural Information

Molecular Formula
C20H15ClN2O2S
SMILES
C1=CC=C(C=C1)N(C(=O)C2=CC=C(C=C2)Cl)C(=S)OCC3=CC=CC=N3
InChI
InChI=1S/C20H15ClN2O2S/c21-16-11-9-15(10-12-16)19(24)23(18-7-2-1-3-8-18)20(26)25-14-17-6-4-5-13-22-17/h1-13H,14H2
InChIKey
JYMQQJOGFZIRNT-UHFFFAOYSA-N
Compound name
O-(pyridin-2-ylmethyl) N-(4-chlorobenzoyl)-N-phenylcarbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.0543 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.06158 186.7
[M+Na]+ 405.04352 193.2
[M-H]- 381.04702 196.1
[M+NH4]+ 400.08812 198.0
[M+K]+ 421.01746 187.1
[M+H-H2O]+ 365.05156 177.3
[M+HCOO]- 427.05250 199.9
[M+CH3COO]- 441.06815 196.5
[M+Na-2H]- 403.02897 188.3
[M]+ 382.05375 191.2
[M]- 382.05485 191.2
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.