CID 16226862

1-[4-(chloromethyl)benzoyl]pyrrolidine

Structural Information

Molecular Formula
C12H14ClNO
SMILES
C1CCN(C1)C(=O)C2=CC=C(C=C2)CCl
InChI
InChI=1S/C12H14ClNO/c13-9-10-3-5-11(6-4-10)12(15)14-7-1-2-8-14/h3-6H,1-2,7-9H2
InChIKey
YXCGADPMMJPRTQ-UHFFFAOYSA-N
Compound name
[4-(chloromethyl)phenyl]-pyrrolidin-1-ylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

223.07639 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.08367 150.1
[M+Na]+ 246.06561 157.2
[M-H]- 222.06911 154.8
[M+NH4]+ 241.11021 169.3
[M+K]+ 262.03955 152.8
[M+H-H2O]+ 206.07365 143.2
[M+HCOO]- 268.07459 166.5
[M+CH3COO]- 282.09024 185.5
[M+Na-2H]- 244.05106 152.0
[M]+ 223.07584 149.2
[M]- 223.07694 149.2
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