CID 39763

Napqi

Structural Information

Molecular Formula
C8H7NO2
SMILES
CC(=O)N=C1C=CC(=O)C=C1
InChI
InChI=1S/C8H7NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5H,1H3
InChIKey
URNSECGXFRDEDC-UHFFFAOYSA-N
Compound name
N-(4-oxocyclohexa-2,5-dien-1-ylidene)acetamide
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

341
References

1383
Patents

149.04768 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 150.054956 126.8
[M+Na]+ 172.036898 134.8
[M-H]- 148.040404 132.2
[M+NH4]+ 167.081503 148.5
[M+K]+ 188.010838 134.0
[M+H-H2O]+ 132.044940 121.1
[M+HCOO]- 194.045881 152.9
[M+CH3COO]- 208.061531 178.1
[M+Na-2H]- 170.022346 133.5
[M]+ 149.04713142 126.4
[M]- 149.04822858 126.4
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