CID 3006707

3-(2,3-dihydro-1,3-benzothiazol-2-yl)benzonitrile

Structural Information

Molecular Formula
C14H10N2S
SMILES
C1=CC=C2C(=C1)NC(S2)C3=CC=CC(=C3)C#N
InChI
InChI=1S/C14H10N2S/c15-9-10-4-3-5-11(8-10)14-16-12-6-1-2-7-13(12)17-14/h1-8,14,16H
InChIKey
WVQCOBFNQKDELC-UHFFFAOYSA-N
Compound name
3-(2,3-dihydro-1,3-benzothiazol-2-yl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

238.05647 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.06375 159.2
[M+Na]+ 261.04569 171.4
[M-H]- 237.04919 163.7
[M+NH4]+ 256.09029 176.6
[M+K]+ 277.01963 163.0
[M+H-H2O]+ 221.05373 146.3
[M+HCOO]- 283.05467 172.0
[M+CH3COO]- 297.07032 169.9
[M+Na-2H]- 259.03114 161.3
[M]+ 238.05592 153.6
[M]- 238.05702 153.6
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

No patent data available for this compound.