CID 5380372

Cis-beta-carboxyacrylamidine

Structural Information

Molecular Formula
C4H6N2O2
SMILES
C(=C\C(=O)O)\C(=N)N
InChI
InChI=1S/C4H6N2O2/c5-3(6)1-2-4(7)8/h1-2H,(H3,5,6)(H,7,8)/b2-1-
InChIKey
PUYYOFIOXZDTMK-UPHRSURJSA-N
Compound name
(Z)-4-amino-4-iminobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

114.04293 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 115.050206 121.8
[M+Na]+ 137.032148 128.1
[M-H]- 113.035654 120.5
[M+NH4]+ 132.076753 142.5
[M+K]+ 153.006088 127.0
[M+H-H2O]+ 97.040190 116.9
[M+HCOO]- 159.041131 145.1
[M+CH3COO]- 173.056781 169.9
[M+Na-2H]- 135.017596 126.0
[M]+ 114.04238142 117.0
[M]- 114.04347858 117.0
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