CID 3075358

178408-10-1

Structural Information

Molecular Formula
C14H17NO2S
SMILES
CC(C)(C)C(=O)CC(=O)NC(=S)C1=CC=CC=C1
InChI
InChI=1S/C14H17NO2S/c1-14(2,3)11(16)9-12(17)15-13(18)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,15,17,18)
InChIKey
VGHDLKHNJQZHBV-UHFFFAOYSA-N
Compound name
N-(benzenecarbonothioyl)-4,4-dimethyl-3-oxopentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

263.098 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.10528 161.7
[M+Na]+ 286.08722 166.6
[M-H]- 262.09072 164.9
[M+NH4]+ 281.13182 178.3
[M+K]+ 302.06116 163.5
[M+H-H2O]+ 246.09526 155.3
[M+HCOO]- 308.09620 176.7
[M+CH3COO]- 322.11185 197.2
[M+Na-2H]- 284.07267 162.0
[M]+ 263.09745 163.0
[M]- 263.09855 163.0
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.