CID 3735672

143063-89-2

Structural Information

Molecular Formula
C9H9N
SMILES
CCC1=CC=C(C=C1)[N+]#[C-]
InChI
InChI=1S/C9H9N/c1-3-8-4-6-9(10-2)7-5-8/h4-7H,3H2,1H3
InChIKey
ADMGWKJOPIZBNE-UHFFFAOYSA-N
Compound name
1-ethyl-4-isocyanobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

77
Patents

131.0735 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 132.080776 131.9
[M+Na]+ 154.062718 142.0
[M-H]- 130.066224 134.2
[M+NH4]+ 149.107323 151.1
[M+K]+ 170.036658 134.0
[M+H-H2O]+ 114.070760 124.9
[M+HCOO]- 176.071701 151.9
[M+CH3COO]- 190.087351 178.4
[M+Na-2H]- 152.048166 139.4
[M]+ 131.07295142 124.0
[M]- 131.07404858 124.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe