CID 103057

Acetic acid, cyano-, anhydride with acetic acid

Structural Information

Molecular Formula
C5H5NO3
SMILES
CC(=O)OC(=O)CC#N
InChI
InChI=1S/C5H5NO3/c1-4(7)9-5(8)2-3-6/h2H2,1H3
InChIKey
JVRSBFYXWUIUNN-UHFFFAOYSA-N
Compound name
acetyl 2-cyanoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

271
Patents

127.02694 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.034216 122.3
[M+Na]+ 150.016158 131.8
[M-H]- 126.019664 123.5
[M+NH4]+ 145.060763 142.3
[M+K]+ 165.990098 132.6
[M+H-H2O]+ 110.024200 111.4
[M+HCOO]- 172.025141 142.3
[M+CH3COO]- 186.040791 183.3
[M+Na-2H]- 148.001606 127.5
[M]+ 127.02639142 119.6
[M]- 127.02748858 119.6
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