CID 13571137

1,2-benzothiazole-3-carbonitrile

Structural Information

Molecular Formula
C8H4N2S
SMILES
C1=CC=C2C(=C1)C(=NS2)C#N
InChI
InChI=1S/C8H4N2S/c9-5-7-6-3-1-2-4-8(6)11-10-7/h1-4H
InChIKey
ORRUMXODEQSYDQ-UHFFFAOYSA-N
Compound name
1,2-benzothiazole-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

160.00952 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.01680 135.5
[M+Na]+ 182.99874 149.6
[M-H]- 159.00224 139.4
[M+NH4]+ 178.04334 156.7
[M+K]+ 198.97268 144.8
[M+H-H2O]+ 143.00678 123.3
[M+HCOO]- 205.00772 152.5
[M+CH3COO]- 219.02337 149.0
[M+Na-2H]- 180.98419 140.9
[M]+ 160.00897 134.0
[M]- 160.01007 134.0
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