CID 101420523

1-phenylsulfanyl-n,n-dipropan-2-yl-formamide

Structural Information

Molecular Formula
C38H69NO2
SMILES
CCCCCCCCCCCC(=O)C1=CNC=C(C1CCCCCCCCC)C(=O)CCCCCCCCCCC
InChI
InChI=1S/C38H69NO2/c1-4-7-10-13-16-18-21-24-27-30-37(40)35-32-39-33-36(34(35)29-26-23-20-15-12-9-6-3)38(41)31-28-25-22-19-17-14-11-8-5-2/h32-34,39H,4-31H2,1-3H3
InChIKey
CWQUIDDWEBMILK-UHFFFAOYSA-N
Compound name
1-(5-dodecanoyl-4-nonyl-1,4-dihydropyridin-3-yl)dodecan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

571.53284 Da
Monoisotopic Mass

15.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 572.54012 260.9
[M+Na]+ 594.52206 256.1
[M-H]- 570.52556 256.1
[M+NH4]+ 589.56666 245.0
[M+K]+ 610.49600 247.2
[M+H-H2O]+ 554.53010 249.5
[M+HCOO]- 616.53104 255.3
[M+CH3COO]- 630.54669 263.2
[M+Na-2H]- 592.50751 248.7
[M]+ 571.53229 269.4
[M]- 571.53339 269.4
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.