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

2
Patents

153.04259 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.04987 133.8
[M+Na]+ 176.03181 142.1
[M-H]- 152.03531 132.2
[M+NH4]+ 171.07641 151.4
[M+K]+ 192.00575 140.3
[M+H-H2O]+ 136.03985 123.0
[M+HCOO]- 198.04079 150.6
[M+CH3COO]- 212.05644 183.2
[M+Na-2H]- 174.01726 136.7
[M]+ 153.04204 127.6
[M]- 153.04314 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