CID 45086035

81929-30-8

Structural Information

Molecular Formula
C7H9NO3
SMILES
CC(=O)N1CCC=C1C(=O)O
InChI
InChI=1S/C7H9NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h3H,2,4H2,1H3,(H,10,11)
InChIKey
NHHCCCDTRSAJPC-UHFFFAOYSA-N
Compound name
1-acetyl-2,3-dihydropyrrole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

155.05824 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.065516 130.9
[M+Na]+ 178.047458 138.5
[M-H]- 154.050964 132.0
[M+NH4]+ 173.092063 151.5
[M+K]+ 194.021398 137.8
[M+H-H2O]+ 138.055500 125.4
[M+HCOO]- 200.056441 151.6
[M+CH3COO]- 214.072091 172.2
[M+Na-2H]- 176.032906 133.2
[M]+ 155.05769142 129.8
[M]- 155.05878858 129.8
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