CID 138838

1-benzocyclobutenecarbonitrile

Structural Information

Molecular Formula
C9H7N
SMILES
C1C(C2=CC=CC=C21)C#N
InChI
InChI=1S/C9H7N/c10-6-8-5-7-3-1-2-4-9(7)8/h1-4,8H,5H2
InChIKey
FJIDKRPZJBUHME-UHFFFAOYSA-N
Compound name
bicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

130
Patents

129.05785 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 130.065126 119.8
[M+Na]+ 152.047068 130.0
[M-H]- 128.050574 124.5
[M+NH4]+ 147.091673 135.3
[M+K]+ 168.021008 130.1
[M+H-H2O]+ 112.055110 104.5
[M+HCOO]- 174.056051 139.4
[M+CH3COO]- 188.071701 189.5
[M+Na-2H]- 150.032516 128.6
[M]+ 129.05730142 123.1
[M]- 129.05839858 123.1
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