CID 9902100

Pha690509

Structural Information

Molecular Formula
C17H21N3O2S
SMILES
C[C@@H](C1=CC=C(C=C1)NC(=O)C)C(=O)NC2=NC=C(S2)C(C)C
InChI
InChI=1S/C17H21N3O2S/c1-10(2)15-9-18-17(23-15)20-16(22)11(3)13-5-7-14(8-6-13)19-12(4)21/h5-11H,1-4H3,(H,19,21)(H,18,20,22)/t11-/m0/s1
InChIKey
NFSKEXQRNDSSAN-NSHDSACASA-N
Compound name
(2S)-2-(4-acetamidophenyl)-N-(5-propan-2-yl-1,3-thiazol-2-yl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

60
Patents

331.13544 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.14272 180.0
[M+Na]+ 354.12466 184.8
[M-H]- 330.12816 185.6
[M+NH4]+ 349.16926 194.1
[M+K]+ 370.09860 181.5
[M+H-H2O]+ 314.13270 171.9
[M+HCOO]- 376.13364 196.4
[M+CH3COO]- 390.14929 214.0
[M+Na-2H]- 352.11011 176.7
[M]+ 331.13489 182.1
[M]- 331.13599 182.1
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