CID 2111483

3-amino-1-benzofuran-2-carbonitrile

Structural Information

Molecular Formula
C9H6N2O
SMILES
C1=CC=C2C(=C1)C(=C(O2)C#N)N
InChI
InChI=1S/C9H6N2O/c10-5-8-9(11)6-3-1-2-4-7(6)12-8/h1-4H,11H2
InChIKey
KPLPXBCQZSGRGU-UHFFFAOYSA-N
Compound name
3-amino-1-benzofuran-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

27
Patents

158.04802 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.055296 133.7
[M+Na]+ 181.037238 146.8
[M-H]- 157.040744 138.4
[M+NH4]+ 176.081843 153.8
[M+K]+ 197.011178 142.8
[M+H-H2O]+ 141.045280 121.7
[M+HCOO]- 203.046221 156.0
[M+CH3COO]- 217.061871 147.4
[M+Na-2H]- 179.022686 141.3
[M]+ 158.04747142 130.3
[M]- 158.04856858 130.3
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