CID 3581207

N-(1-(((4-(acetylamino)anilino)carbothioyl)amino)-2,2,2-tri-cl-et)hexadecanamide

Structural Information

Molecular Formula
C27H43Cl3N4O2S
SMILES
CCCCCCCCCCCCCCCC(=O)NC(C(Cl)(Cl)Cl)NC(=S)NC1=CC=C(C=C1)NC(=O)C
InChI
InChI=1S/C27H43Cl3N4O2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-24(36)33-25(27(28,29)30)34-26(37)32-23-19-17-22(18-20-23)31-21(2)35/h17-20,25H,3-16H2,1-2H3,(H,31,35)(H,33,36)(H2,32,34,37)
InChIKey
VEUMPFFRJZWXQD-UHFFFAOYSA-N
Compound name
N-[1-[(4-acetamidophenyl)carbamothioylamino]-2,2,2-trichloroethyl]hexadecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

592.2172 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.22448 242.0
[M+Na]+ 615.20642 240.2
[M-H]- 591.20992 241.6
[M+NH4]+ 610.25102 246.4
[M+K]+ 631.18036 231.8
[M+H-H2O]+ 575.21446 235.7
[M+HCOO]- 637.21540 240.8
[M+CH3COO]- 651.23105 261.0
[M+Na-2H]- 613.19187 235.2
[M]+ 592.21665 248.8
[M]- 592.21775 248.8
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.