CID 342465

2-(1,3-benzothiazol-2-yl)acetonitrile

Structural Information

Molecular Formula
C9H6N2S
SMILES
C1=CC=C2C(=C1)N=C(S2)CC#N
InChI
InChI=1S/C9H6N2S/c10-6-5-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5H2
InChIKey
ZMZSYUSDGRJZNT-UHFFFAOYSA-N
Compound name
2-(1,3-benzothiazol-2-yl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

990
Patents

174.02516 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.03244 139.4
[M+Na]+ 197.01438 153.2
[M-H]- 173.01788 143.2
[M+NH4]+ 192.05898 160.1
[M+K]+ 212.98832 148.1
[M+H-H2O]+ 157.02242 127.0
[M+HCOO]- 219.02336 156.2
[M+CH3COO]- 233.03901 152.5
[M+Na-2H]- 194.99983 144.4
[M]+ 174.02461 138.2
[M]- 174.02571 138.2
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