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

literature stripe

Patent stripe

patents stripe