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

1
Patents

205.09029 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.09757 142.4
[M+Na]+ 228.07951 149.9
[M-H]- 204.08301 149.1
[M+NH4]+ 223.12411 165.2
[M+K]+ 244.05345 146.9
[M+H-H2O]+ 188.08755 135.2
[M+HCOO]- 250.08849 167.5
[M+CH3COO]- 264.10414 187.1
[M+Na-2H]- 226.06496 147.7
[M]+ 205.08974 139.3
[M]- 205.09084 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