CID 84777900

2375274-47-6

Structural Information

Molecular Formula
C12H13FN2
SMILES
C1CNCC1CC2=CC(=C(C=C2)F)C#N
InChI
InChI=1S/C12H13FN2/c13-12-2-1-9(6-11(12)7-14)5-10-3-4-15-8-10/h1-2,6,10,15H,3-5,8H2
InChIKey
QKMDZZLKKQHXLA-UHFFFAOYSA-N
Compound name
2-fluoro-5-(pyrrolidin-3-ylmethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.10628 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.11356 143.7
[M+Na]+ 227.09550 152.9
[M-H]- 203.09900 145.1
[M+NH4]+ 222.14010 160.4
[M+K]+ 243.06944 146.8
[M+H-H2O]+ 187.10354 129.2
[M+HCOO]- 249.10448 159.5
[M+CH3COO]- 263.12013 154.1
[M+Na-2H]- 225.08095 145.8
[M]+ 204.10573 133.7
[M]- 204.10683 133.7
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.