CID 18711826

1-ethyl-3-isocyanobenzene

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

131.0735 Da
Monoisotopic Mass

2.5
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

literature stripe

Patent stripe

patents stripe