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]+ 205.113556 143.7
[M+Na]+ 227.095498 152.9
[M-H]- 203.099004 145.1
[M+NH4]+ 222.140103 160.4
[M+K]+ 243.069438 146.8
[M+H-H2O]+ 187.103540 129.2
[M+HCOO]- 249.104481 159.5
[M+CH3COO]- 263.120131 154.1
[M+Na-2H]- 225.080946 145.8
[M]+ 204.10573142 133.7
[M]- 204.10682858 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.