CID 34177948

66277-05-2

Structural Information

Molecular Formula
C11H10N2S
SMILES
CC(C)(C#N)C1=NC2=CC=CC=C2S1
InChI
InChI=1S/C11H10N2S/c1-11(2,7-12)10-13-8-5-3-4-6-9(8)14-10/h3-6H,1-2H3
InChIKey
SWNMCRPDVLARDN-UHFFFAOYSA-N
Compound name
2-(1,3-benzothiazol-2-yl)-2-methylpropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

202.05647 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.063746 152.9
[M+Na]+ 225.045688 165.9
[M-H]- 201.049194 156.6
[M+NH4]+ 220.090293 172.5
[M+K]+ 241.019628 160.9
[M+H-H2O]+ 185.053730 140.5
[M+HCOO]- 247.054671 167.5
[M+CH3COO]- 261.070321 165.0
[M+Na-2H]- 223.031136 157.2
[M]+ 202.05592142 151.7
[M]- 202.05701858 151.7
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

patents stripe