CID 12788044

4-(pyrrolidine-1-carbonyl)benzaldehyde

Structural Information

Molecular Formula
C12H13NO2
SMILES
C1CCN(C1)C(=O)C2=CC=C(C=C2)C=O
InChI
InChI=1S/C12H13NO2/c14-9-10-3-5-11(6-4-10)12(15)13-7-1-2-8-13/h3-6,9H,1-2,7-8H2
InChIKey
XTXKPVXZEDERLE-UHFFFAOYSA-N
Compound name
4-(pyrrolidine-1-carbonyl)benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

21
Patents

203.09464 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.10192 144.6
[M+Na]+ 226.08386 151.2
[M-H]- 202.08736 149.7
[M+NH4]+ 221.12846 163.8
[M+K]+ 242.05780 148.7
[M+H-H2O]+ 186.09190 137.3
[M+HCOO]- 248.09284 166.2
[M+CH3COO]- 262.10849 182.9
[M+Na-2H]- 224.06931 147.3
[M]+ 203.09409 142.6
[M]- 203.09519 142.6
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