CID 2887322

303063-30-1

Structural Information

Molecular Formula
C21H22Cl3N3O5S
SMILES
CC(=O)C1=CC=C(C=C1)NC(=S)NC(C(Cl)(Cl)Cl)NC(=O)C2=CC(=C(C(=C2)OC)OC)OC
InChI
InChI=1S/C21H22Cl3N3O5S/c1-11(28)12-5-7-14(8-6-12)25-20(33)27-19(21(22,23)24)26-18(29)13-9-15(30-2)17(32-4)16(10-13)31-3/h5-10,19H,1-4H3,(H,26,29)(H2,25,27,33)
InChIKey
SQGHXZYTJWAUBM-UHFFFAOYSA-N
Compound name
N-[1-[(4-acetylphenyl)carbamothioylamino]-2,2,2-trichloroethyl]-3,4,5-trimethoxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

533.03455 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 534.04183 213.4
[M+Na]+ 556.02377 217.8
[M-H]- 532.02727 218.9
[M+NH4]+ 551.06837 220.6
[M+K]+ 571.99771 213.3
[M+H-H2O]+ 516.03181 208.5
[M+HCOO]- 578.03275 215.3
[M+CH3COO]- 592.04840 246.4
[M+Na-2H]- 554.00922 210.9
[M]+ 533.03400 222.6
[M]- 533.03510 222.6
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.