CID 2759464

Methyl 2-isocyano-2-phenylacetate

Structural Information

Molecular Formula
C10H9NO2
SMILES
COC(=O)C(C1=CC=CC=C1)[N+]#[C-]
InChI
InChI=1S/C10H9NO2/c1-11-9(10(12)13-2)8-6-4-3-5-7-8/h3-7,9H,2H3
InChIKey
SKSIHYZCBHLEOB-UHFFFAOYSA-N
Compound name
methyl 2-isocyano-2-phenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

175.06332 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.07060 144.4
[M+Na]+ 198.05254 152.9
[M-H]- 174.05604 146.2
[M+NH4]+ 193.09714 161.4
[M+K]+ 214.02648 145.6
[M+H-H2O]+ 158.06058 136.6
[M+HCOO]- 220.06152 162.8
[M+CH3COO]- 234.07717 183.2
[M+Na-2H]- 196.03799 149.5
[M]+ 175.06277 136.8
[M]- 175.06387 136.8
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