CID 5702903

671188-20-8

Structural Information

Molecular Formula
C7H7NO3
SMILES
C#CCNC(=O)/C=C/C(=O)O
InChI
InChI=1S/C7H7NO3/c1-2-5-8-6(9)3-4-7(10)11/h1,3-4H,5H2,(H,8,9)(H,10,11)/b4-3+
InChIKey
HALRXTZFQAPCDC-ONEGZZNKSA-N
Compound name
(E)-4-oxo-4-(prop-2-ynylamino)but-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

153.04259 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.049866 133.8
[M+Na]+ 176.031808 142.1
[M-H]- 152.035314 132.2
[M+NH4]+ 171.076413 151.4
[M+K]+ 192.005748 140.3
[M+H-H2O]+ 136.039850 123.0
[M+HCOO]- 198.040791 150.6
[M+CH3COO]- 212.056441 183.2
[M+Na-2H]- 174.017256 136.7
[M]+ 153.04204142 127.6
[M]- 153.04313858 127.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe