CID 3075359

178408-11-2

Structural Information

Molecular Formula
C14H16N2O4S
SMILES
CC(C)(C)C(=O)CC(=O)NC(=S)C1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C14H16N2O4S/c1-14(2,3)11(17)8-12(18)15-13(21)9-4-6-10(7-5-9)16(19)20/h4-7H,8H2,1-3H3,(H,15,18,21)
InChIKey
XBSZINYUSOWIOB-UHFFFAOYSA-N
Compound name
4,4-dimethyl-N-(4-nitrobenzenecarbothioyl)-3-oxopentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.08307 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.09035 168.4
[M+Na]+ 331.07229 172.2
[M-H]- 307.07579 171.5
[M+NH4]+ 326.11689 182.1
[M+K]+ 347.04623 165.4
[M+H-H2O]+ 291.08033 166.2
[M+HCOO]- 353.08127 184.3
[M+CH3COO]- 367.09692 198.8
[M+Na-2H]- 329.05774 170.3
[M]+ 308.08252 168.0
[M]- 308.08362 168.0
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.