CID 360705

Nsc623041

Structural Information

Molecular Formula
C21H22N2O2S
SMILES
CC1=C(C(=CC=C1)C(C)(C)C)NC(=O)C(=O)CC2=NC3=CC=CC=C3S2
InChI
InChI=1S/C21H22N2O2S/c1-13-8-7-9-14(21(2,3)4)19(13)23-20(25)16(24)12-18-22-15-10-5-6-11-17(15)26-18/h5-11H,12H2,1-4H3,(H,23,25)
InChIKey
MWHUHOUWYYCZJK-UHFFFAOYSA-N
Compound name
3-(1,3-benzothiazol-2-yl)-N-(2-tert-butyl-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 189.7
[M+Na]+ 389.12942 197.9
[M-H]- 365.13292 196.8
[M+NH4]+ 384.17402 204.3
[M+K]+ 405.10336 192.6
[M+H-H2O]+ 349.13746 182.3
[M+HCOO]- 411.13840 205.6
[M+CH3COO]- 425.15405 217.9
[M+Na-2H]- 387.11487 190.3
[M]+ 366.13965 195.3
[M]- 366.14075 195.3
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.