CID 15954809

Schembl6811629

Structural Information

Molecular Formula
C21H17Cl2N3O2S
SMILES
CC(=O)NC1=CC=C(C=C1)NC(=S)NC2=CC(=C(C(=C2)Cl)OC3=CC=CC=C3)Cl
InChI
InChI=1S/C21H17Cl2N3O2S/c1-13(27)24-14-7-9-15(10-8-14)25-21(29)26-16-11-18(22)20(19(23)12-16)28-17-5-3-2-4-6-17/h2-12H,1H3,(H,24,27)(H2,25,26,29)
InChIKey
DJFMQMXPVYQTKO-UHFFFAOYSA-N
Compound name
N-[4-[(3,5-dichloro-4-phenoxyphenyl)carbamothioylamino]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

445.04184 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.04912 200.4
[M+Na]+ 468.03106 207.3
[M-H]- 444.03456 209.5
[M+NH4]+ 463.07566 210.6
[M+K]+ 484.00500 199.3
[M+H-H2O]+ 428.03910 192.9
[M+HCOO]- 490.04004 211.0
[M+CH3COO]- 504.05569 231.9
[M+Na-2H]- 466.01651 200.8
[M]+ 445.04129 205.2
[M]- 445.04239 205.2
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

patents stripe