CID 15954901

Schembl6811441

Structural Information

Molecular Formula
C18H18ClN3O5S
SMILES
CC(=O)NC1=C(C=C(C=C1)NC(=S)NC2=CC(=C(C=C2OC)OC)Cl)C(=O)O
InChI
InChI=1S/C18H18ClN3O5S/c1-9(23)20-13-5-4-10(6-11(13)17(24)25)21-18(28)22-14-7-12(19)15(26-2)8-16(14)27-3/h4-8H,1-3H3,(H,20,23)(H,24,25)(H2,21,22,28)
InChIKey
HJRYAGVNRREVDZ-UHFFFAOYSA-N
Compound name
2-acetamido-5-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

423.06558 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.07286 194.7
[M+Na]+ 446.05480 200.4
[M-H]- 422.05830 200.4
[M+NH4]+ 441.09940 204.6
[M+K]+ 462.02874 195.7
[M+H-H2O]+ 406.06284 187.4
[M+HCOO]- 468.06378 207.9
[M+CH3COO]- 482.07943 229.6
[M+Na-2H]- 444.04025 192.9
[M]+ 423.06503 200.5
[M]- 423.06613 200.5
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