CID 366513

Nsc635122

Structural Information

Molecular Formula
C21H22N2O2S
SMILES
CCC(C)C1=CC=CC(=C1NC(=O)C(=O)CC2=NC3=CC=CC=C3S2)C
InChI
InChI=1S/C21H22N2O2S/c1-4-13(2)15-9-7-8-14(3)20(15)23-21(25)17(24)12-19-22-16-10-5-6-11-18(16)26-19/h5-11,13H,4,12H2,1-3H3,(H,23,25)
InChIKey
PDJLSVCTOBJODT-UHFFFAOYSA-N
Compound name
3-(1,3-benzothiazol-2-yl)-N-(2-butan-2-yl-6-methylphenyl)-2-oxopropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.1402 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.14748 188.7
[M+Na]+ 389.12942 196.1
[M-H]- 365.13292 195.5
[M+NH4]+ 384.17402 203.0
[M+K]+ 405.10336 190.7
[M+H-H2O]+ 349.13746 180.7
[M+HCOO]- 411.13840 205.1
[M+CH3COO]- 425.15405 219.0
[M+Na-2H]- 387.11487 187.3
[M]+ 366.13965 194.2
[M]- 366.14075 194.2
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

No patent data available for this compound.