CID 1796554

25176-72-1

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 137.2
[M+Na]+ 243.00212 149.9
[M+NH4]+ 238.04672 144.0
[M+K]+ 258.97606 137.8
[M-H]- 219.00562 133.2
[M+Na-2H]- 240.98757 141.3
[M]+ 220.01235 138.0
[M]- 220.01345 138.0
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