CID 14906372

3-cyanoacrylic acid

Structural Information

Molecular Formula
C4H3NO2
SMILES
C(=C/C(=O)O)\C#N
InChI
InChI=1S/C4H3NO2/c5-3-1-2-4(6)7/h1-2H,(H,6,7)/b2-1+
InChIKey
KAIHOCOWYAMXQY-OWOJBTEDSA-N
Compound name
(E)-3-cyanoprop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

397
Patents

97.01638 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 98.023656 118.6
[M+Na]+ 120.00560 128.2
[M+NH4]+ 115.05020 122.4
[M+K]+ 135.97954 121.0
[M-H]- 96.009104 110.0
[M+Na-2H]- 117.99105 119.8
[M]+ 97.015831 116.3
[M]- 97.016929 116.3
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