CID 39976

Denotivir

Structural Information

Molecular Formula
C18H14ClN3O2S
SMILES
CC1=NSC(=C1C(=O)NC2=CC=C(C=C2)Cl)NC(=O)C3=CC=CC=C3
InChI
InChI=1S/C18H14ClN3O2S/c1-11-15(17(24)20-14-9-7-13(19)8-10-14)18(25-22-11)21-16(23)12-5-3-2-4-6-12/h2-10H,1H3,(H,20,24)(H,21,23)
InChIKey
ZPBLNADJHWHOEP-UHFFFAOYSA-N
Compound name
5-benzamido-N-(4-chlorophenyl)-3-methyl-1,2-thiazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

19
References

272
Patents

371.04953 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.05681 185.2
[M+Na]+ 394.03875 193.3
[M-H]- 370.04225 194.5
[M+NH4]+ 389.08335 198.6
[M+K]+ 410.01269 186.5
[M+H-H2O]+ 354.04679 177.2
[M+HCOO]- 416.04773 200.3
[M+CH3COO]- 430.06338 195.7
[M+Na-2H]- 392.02420 185.0
[M]+ 371.04898 189.0
[M]- 371.05008 189.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe