CID 1796554

3-(2-benzothiazolylthio)propionitrile

Structural Information

Molecular Formula
C10H8N2S2
SMILES
C1=CC=C2C(=C1)N=C(S2)SCCC#N
InChI
InChI=1S/C10H8N2S2/c11-6-3-7-13-10-12-8-4-1-2-5-9(8)14-10/h1-2,4-5H,3,7H2
InChIKey
WICPQXGTHCPTGL-UHFFFAOYSA-N
Compound name
3-(1,3-benzothiazol-2-ylsulfanyl)propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

220.0129 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.02018 151.6
[M+Na]+ 243.00212 165.5
[M-H]- 219.00562 155.6
[M+NH4]+ 238.04672 171.1
[M+K]+ 258.97606 159.8
[M+H-H2O]+ 203.01016 139.7
[M+HCOO]- 265.01110 163.0
[M+CH3COO]- 279.02675 163.6
[M+Na-2H]- 240.98757 154.1
[M]+ 220.01235 151.9
[M]- 220.01345 151.9
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.