CID 510802

Schembl7193460

Structural Information

Molecular Formula
C14H17NO4
SMILES
C1CCC(C1)CN2C=CC=C2C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C14H17NO4/c16-12(8-13(17)14(18)19)11-6-3-7-15(11)9-10-4-1-2-5-10/h3,6-7,10H,1-2,4-5,8-9H2,(H,18,19)
InChIKey
CRMOQVCFMWIHQP-UHFFFAOYSA-N
Compound name
4-[1-(cyclopentylmethyl)pyrrol-2-yl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

263.11575 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.12303 162.0
[M+Na]+ 286.10497 166.3
[M-H]- 262.10847 165.6
[M+NH4]+ 281.14957 179.2
[M+K]+ 302.07891 164.4
[M+H-H2O]+ 246.11301 155.2
[M+HCOO]- 308.11395 180.5
[M+CH3COO]- 322.12960 192.4
[M+Na-2H]- 284.09042 158.6
[M]+ 263.11520 160.5
[M]- 263.11630 160.5
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

No patent data available for this compound.