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
2
Annotation Hits

4
References

6105
Patents

139.06332 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.070596 125.5
[M+Na]+ 162.052538 135.1
[M-H]- 138.056044 128.3
[M+NH4]+ 157.097143 148.1
[M+K]+ 178.026478 133.9
[M+H-H2O]+ 122.060580 120.1
[M+HCOO]- 184.061521 149.6
[M+CH3COO]- 198.077171 172.9
[M+Na-2H]- 160.037986 130.2
[M]+ 139.06277142 126.8
[M]- 139.06386858 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