CID 367756

Nsc637695

Structural Information

Molecular Formula
C17H14N2O2S
SMILES
CC1=CC=CC=C1NC(=O)C(=O)CC2=NC3=CC=CC=C3S2
InChI
InChI=1S/C17H14N2O2S/c1-11-6-2-3-7-12(11)19-17(21)14(20)10-16-18-13-8-4-5-9-15(13)22-16/h2-9H,10H2,1H3,(H,19,21)
InChIKey
ADDWUSDTDDHDPL-UHFFFAOYSA-N
Compound name
3-(1,3-benzothiazol-2-yl)-N-(2-methylphenyl)-2-oxopropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.0776 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.08488 170.7
[M+Na]+ 333.06682 179.6
[M-H]- 309.07032 177.8
[M+NH4]+ 328.11142 187.2
[M+K]+ 349.04076 174.4
[M+H-H2O]+ 293.07486 163.1
[M+HCOO]- 355.07580 189.6
[M+CH3COO]- 369.09145 182.5
[M+Na-2H]- 331.05227 173.0
[M]+ 310.07705 175.1
[M]- 310.07815 175.1
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.