CID 15954810

Schembl6816804

Structural Information

Molecular Formula
C17H14Cl2N4O2S
SMILES
CC(=O)NC1=CC=C(C=C1)NC(=S)NC2=CC(=C(C(=C2)Cl)OCC#N)Cl
InChI
InChI=1S/C17H14Cl2N4O2S/c1-10(24)21-11-2-4-12(5-3-11)22-17(26)23-13-8-14(18)16(15(19)9-13)25-7-6-20/h2-5,8-9H,7H2,1H3,(H,21,24)(H2,22,23,26)
InChIKey
DNIRDEFJLNOEJA-UHFFFAOYSA-N
Compound name
N-[4-[[3,5-dichloro-4-(cyanomethoxy)phenyl]carbamothioylamino]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

408.02145 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.02873 200.7
[M+Na]+ 431.01067 210.1
[M-H]- 407.01417 206.1
[M+NH4]+ 426.05527 211.4
[M+K]+ 446.98461 202.7
[M+H-H2O]+ 391.01871 188.4
[M+HCOO]- 453.01965 208.2
[M+CH3COO]- 467.03530 233.0
[M+Na-2H]- 428.99612 199.1
[M]+ 408.02090 200.1
[M]- 408.02200 200.1
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