CID 15954895

Schembl6814630

Structural Information

Molecular Formula
C17H17Cl2N3O4S
SMILES
CC(=O)NC1=C(C=C(C(=C1)Cl)NC(=S)NC2=CC(=C(C=C2OC)OC)Cl)O
InChI
InChI=1S/C17H17Cl2N3O4S/c1-8(23)20-12-4-9(18)11(6-14(12)24)21-17(27)22-13-5-10(19)15(25-2)7-16(13)26-3/h4-7,24H,1-3H3,(H,20,23)(H2,21,22,27)
InChIKey
LJPVGDIWLZZHOZ-UHFFFAOYSA-N
Compound name
N-[5-chloro-4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-2-hydroxyphenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

429.03168 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.03896 193.5
[M+Na]+ 452.02090 201.2
[M-H]- 428.02440 199.3
[M+NH4]+ 447.06550 204.4
[M+K]+ 467.99484 195.0
[M+H-H2O]+ 412.02894 187.9
[M+HCOO]- 474.02988 202.8
[M+CH3COO]- 488.04553 229.2
[M+Na-2H]- 450.00635 191.7
[M]+ 429.03113 200.6
[M]- 429.03223 200.6
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

patents stripe