CID 85917

15846-26-1

Structural Information

Molecular Formula
C8H14N2O2
SMILES
CC(C)C(=O)NC(=CC(=O)N)C
InChI
InChI=1S/C8H14N2O2/c1-5(2)8(12)10-6(3)4-7(9)11/h4-5H,1-3H3,(H2,9,11)(H,10,12)
InChIKey
JBKZUDJFOSCJDL-UHFFFAOYSA-N
Compound name
3-(2-methylpropanoylamino)but-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

170.10553 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.11281 140.5
[M+Na]+ 193.09475 145.3
[M-H]- 169.09825 140.3
[M+NH4]+ 188.13935 159.8
[M+K]+ 209.06869 145.2
[M+H-H2O]+ 153.10279 135.0
[M+HCOO]- 215.10373 162.2
[M+CH3COO]- 229.11938 185.8
[M+Na-2H]- 191.08020 140.7
[M]+ 170.10498 137.8
[M]- 170.10608 137.8
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