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]+ 309.090346 168.4
[M+Na]+ 331.072288 172.2
[M-H]- 307.075794 171.5
[M+NH4]+ 326.116893 182.1
[M+K]+ 347.046228 165.4
[M+H-H2O]+ 291.080330 166.2
[M+HCOO]- 353.081271 184.3
[M+CH3COO]- 367.096921 198.8
[M+Na-2H]- 329.057736 170.3
[M]+ 308.08252142 168.0
[M]- 308.08361858 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.