CID 82077056

1-fluoro-4-(1-isocyanatocyclopentyl)benzene

Structural Information

Molecular Formula
C12H12FNO
SMILES
C1CCC(C1)(C2=CC=C(C=C2)F)N=C=O
InChI
InChI=1S/C12H12FNO/c13-11-5-3-10(4-6-11)12(14-9-15)7-1-2-8-12/h3-6H,1-2,7-8H2
InChIKey
LLVKJBKKMUMUKZ-UHFFFAOYSA-N
Compound name
1-fluoro-4-(1-isocyanatocyclopentyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

205.09029 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.097566 142.4
[M+Na]+ 228.079508 149.9
[M-H]- 204.083014 149.1
[M+NH4]+ 223.124113 165.2
[M+K]+ 244.053448 146.9
[M+H-H2O]+ 188.087550 135.2
[M+HCOO]- 250.088491 167.5
[M+CH3COO]- 264.104141 187.1
[M+Na-2H]- 226.064956 147.7
[M]+ 205.08974142 139.3
[M]- 205.09083858 139.3
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