CID 3074716

160893-84-5

Structural Information

Molecular Formula
C11H9N3OS
SMILES
CC1=C2C(=CC=C1)SC(=N2)NC(=O)CC#N
InChI
InChI=1S/C11H9N3OS/c1-7-3-2-4-8-10(7)14-11(16-8)13-9(15)5-6-12/h2-4H,5H2,1H3,(H,13,14,15)
InChIKey
IAYWDBNJLASWPG-UHFFFAOYSA-N
Compound name
2-cyano-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.04663 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.053906 156.6
[M+Na]+ 254.035848 168.9
[M-H]- 230.039354 160.1
[M+NH4]+ 249.080453 174.7
[M+K]+ 270.009788 163.9
[M+H-H2O]+ 214.043890 143.5
[M+HCOO]- 276.044831 172.7
[M+CH3COO]- 290.060481 201.8
[M+Na-2H]- 252.021296 159.4
[M]+ 231.04608142 155.5
[M]- 231.04717858 155.5
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.