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]+ 264.105276 161.7
[M+Na]+ 286.087218 166.6
[M-H]- 262.090724 164.9
[M+NH4]+ 281.131823 178.3
[M+K]+ 302.061158 163.5
[M+H-H2O]+ 246.095260 155.3
[M+HCOO]- 308.096201 176.7
[M+CH3COO]- 322.111851 197.2
[M+Na-2H]- 284.072666 162.0
[M]+ 263.09745142 163.0
[M]- 263.09854858 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.