CID 90658509

Bdna

Structural Information

Molecular Formula
C8H14N2O2
SMILES
C/C(=C(\C)/NC(=O)C)/NC(=O)C
InChI
InChI=1S/C8H14N2O2/c1-5(9-7(3)11)6(2)10-8(4)12/h1-4H3,(H,9,11)(H,10,12)/b6-5-
InChIKey
FTTNHUULIMOCKS-WAYWQWQTSA-N
Compound name
N-[(Z)-3-acetamidobut-2-en-2-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

204
Patents

170.10553 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.11281 140.3
[M+Na]+ 193.09475 145.1
[M-H]- 169.09825 140.6
[M+NH4]+ 188.13935 159.9
[M+K]+ 209.06869 145.4
[M+H-H2O]+ 153.10279 134.8
[M+HCOO]- 215.10373 162.5
[M+CH3COO]- 229.11938 185.7
[M+Na-2H]- 191.08020 141.5
[M]+ 170.10498 138.5
[M]- 170.10608 138.5
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