CID 495181

Nsc645336

Structural Information

Molecular Formula
C14H15NO3
SMILES
C1CC2C(C1)NC(=O)C2C3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C14H15NO3/c16-13-12(10-2-1-3-11(10)15-13)8-4-6-9(7-5-8)14(17)18/h4-7,10-12H,1-3H2,(H,15,16)(H,17,18)
InChIKey
VEFQPHDAWAJLHX-UHFFFAOYSA-N
Compound name
4-(2-oxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrol-3-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.1052 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.11248 155.8
[M+Na]+ 268.09442 162.4
[M-H]- 244.09792 159.6
[M+NH4]+ 263.13902 174.9
[M+K]+ 284.06836 158.0
[M+H-H2O]+ 228.10246 150.0
[M+HCOO]- 290.10340 172.9
[M+CH3COO]- 304.11905 187.4
[M+Na-2H]- 266.07987 154.7
[M]+ 245.10465 151.4
[M]- 245.10575 151.4
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.