CID 5351399

Nsc645547

Structural Information

Molecular Formula
C18H19ClN2OS
SMILES
CC(C)(C)O/N=C/C1=C(C=CC(=C1)NC(=S)C2=CC=CC=C2)Cl
InChI
InChI=1S/C18H19ClN2OS/c1-18(2,3)22-20-12-14-11-15(9-10-16(14)19)21-17(23)13-7-5-4-6-8-13/h4-12H,1-3H3,(H,21,23)/b20-12+
InChIKey
LHSQNTXAIGVGEO-UDWIEESQSA-N
Compound name
N-[4-chloro-3-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]phenyl]benzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

346.09067 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.09795 181.9
[M+Na]+ 369.07989 189.0
[M-H]- 345.08339 189.8
[M+NH4]+ 364.12449 196.9
[M+K]+ 385.05383 182.5
[M+H-H2O]+ 329.08793 174.5
[M+HCOO]- 391.08887 196.7
[M+CH3COO]- 405.10452 215.5
[M+Na-2H]- 367.06534 184.1
[M]+ 346.09012 186.6
[M]- 346.09122 186.6
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.