CID 15954865

Schembl6815941

Structural Information

Molecular Formula
C18H17ClN4O3S
SMILES
CC(=O)NC1=C(C=C(C=C1)NC(=S)NC2=CC(=C(C=C2OC)OC)Cl)C#N
InChI
InChI=1S/C18H17ClN4O3S/c1-10(24)21-14-5-4-12(6-11(14)9-20)22-18(27)23-15-7-13(19)16(25-2)8-17(15)26-3/h4-8H,1-3H3,(H,21,24)(H2,22,23,27)
InChIKey
RYZXMFCLUKJUTK-UHFFFAOYSA-N
Compound name
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-2-cyanophenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

404.07098 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.07826 201.8
[M+Na]+ 427.06020 210.8
[M-H]- 403.06370 207.8
[M+NH4]+ 422.10480 212.2
[M+K]+ 443.03414 205.1
[M+H-H2O]+ 387.06824 188.2
[M+HCOO]- 449.06918 213.5
[M+CH3COO]- 463.08483 235.4
[M+Na-2H]- 425.04565 199.9
[M]+ 404.07043 201.7
[M]- 404.07153 201.7
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