CID 285242

1-cyanoethyl benzoate

Structural Information

Molecular Formula
C10H9NO2
SMILES
CC(C#N)OC(=O)C1=CC=CC=C1
InChI
InChI=1S/C10H9NO2/c1-8(7-11)13-10(12)9-5-3-2-4-6-9/h2-6,8H,1H3
InChIKey
BZGABXLMIUKVPA-UHFFFAOYSA-N
Compound name
1-cyanoethyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

175.06332 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.07060 139.2
[M+Na]+ 198.05254 148.2
[M-H]- 174.05604 142.4
[M+NH4]+ 193.09714 157.1
[M+K]+ 214.02648 146.0
[M+H-H2O]+ 158.06058 126.8
[M+HCOO]- 220.06152 158.6
[M+CH3COO]- 234.07717 192.1
[M+Na-2H]- 196.03799 143.9
[M]+ 175.06277 135.1
[M]- 175.06387 135.1
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