CID 17749983

497933-46-7

Structural Information

Molecular Formula
C9H10N2S
SMILES
C1CCC2=C(C1)N=C(S2)CC#N
InChI
InChI=1S/C9H10N2S/c10-6-5-9-11-7-3-1-2-4-8(7)12-9/h1-5H2
InChIKey
DIXLFXNSSJPILC-UHFFFAOYSA-N
Compound name
2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

178.05647 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.063746 139.5
[M+Na]+ 201.045688 150.6
[M-H]- 177.049194 142.6
[M+NH4]+ 196.090293 159.9
[M+K]+ 217.019628 146.0
[M+H-H2O]+ 161.053730 127.3
[M+HCOO]- 223.054671 152.6
[M+CH3COO]- 237.070321 151.4
[M+Na-2H]- 199.031136 142.4
[M]+ 178.05592142 134.7
[M]- 178.05701858 134.7
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

patents stripe