CID 121252

Benzoic acid, 4-isocyano-, ethyl ester

Structural Information

Molecular Formula
C10H9NO2
SMILES
CCOC(=O)C1=CC=C(C=C1)[N+]#[C-]
InChI
InChI=1S/C10H9NO2/c1-3-13-10(12)8-4-6-9(11-2)7-5-8/h4-7H,3H2,1H3
InChIKey
AUCNDAZBLKMEEM-UHFFFAOYSA-N
Compound name
ethyl 4-isocyanobenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

95
Patents

175.06332 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.07060 142.9
[M+Na]+ 198.05254 152.5
[M-H]- 174.05604 145.1
[M+NH4]+ 193.09714 160.3
[M+K]+ 214.02648 144.9
[M+H-H2O]+ 158.06058 135.4
[M+HCOO]- 220.06152 162.3
[M+CH3COO]- 234.07717 183.5
[M+Na-2H]- 196.03799 148.7
[M]+ 175.06277 136.3
[M]- 175.06387 136.3
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