CID 89033

21746-40-7

Structural Information

Molecular Formula
C7H9NO2
SMILES
CCCN1C(=O)C=CC1=O
InChI
InChI=1S/C7H9NO2/c1-2-5-8-6(9)3-4-7(8)10/h3-4H,2,5H2,1H3
InChIKey
DABFKTHTXOELJF-UHFFFAOYSA-N
Compound name
1-propylpyrrole-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

6313
Patents

139.06332 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.07060 125.5
[M+Na]+ 162.05254 135.1
[M-H]- 138.05604 128.3
[M+NH4]+ 157.09714 148.1
[M+K]+ 178.02648 133.9
[M+H-H2O]+ 122.06058 120.1
[M+HCOO]- 184.06152 149.6
[M+CH3COO]- 198.07717 172.9
[M+Na-2H]- 160.03799 130.2
[M]+ 139.06277 126.8
[M]- 139.06387 126.8
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