CID 821951

3-amino-1-benzothiophene-2-carbonitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

174.02516 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.03244 142.7
[M+Na]+ 197.01438 156.5
[M-H]- 173.01788 147.8
[M+NH4]+ 192.05898 164.3
[M+K]+ 212.98832 151.0
[M+H-H2O]+ 157.02242 131.3
[M+HCOO]- 219.02336 160.8
[M+CH3COO]- 233.03901 155.9
[M+Na-2H]- 194.99983 146.6
[M]+ 174.02461 139.9
[M]- 174.02571 139.9
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