CID 3455733

N-(2,2-dichloro-1-{[(4-methoxyanilino)carbothioyl]amino}ethyl)benzamide

Structural Information

Molecular Formula
C17H17Cl2N3O2S
SMILES
COC1=CC=C(C=C1)NC(=S)NC(C(Cl)Cl)NC(=O)C2=CC=CC=C2
InChI
InChI=1S/C17H17Cl2N3O2S/c1-24-13-9-7-12(8-10-13)20-17(25)22-15(14(18)19)21-16(23)11-5-3-2-4-6-11/h2-10,14-15H,1H3,(H,21,23)(H2,20,22,25)
InChIKey
IEYVVVMUOHTIRZ-UHFFFAOYSA-N
Compound name
N-[2,2-dichloro-1-[(4-methoxyphenyl)carbamothioylamino]ethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.04184 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.04912 186.9
[M+Na]+ 420.03106 190.9
[M-H]- 396.03456 192.5
[M+NH4]+ 415.07566 198.5
[M+K]+ 436.00500 184.8
[M+H-H2O]+ 380.03910 180.6
[M+HCOO]- 442.04004 195.5
[M+CH3COO]- 456.05569 222.4
[M+Na-2H]- 418.01651 186.5
[M]+ 397.04129 190.2
[M]- 397.04239 190.2
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.