CID 519536

182565-27-1

Structural Information

Molecular Formula
C9H8FNS
SMILES
CC(C1=CC=C(C=C1)F)N=C=S
InChI
InChI=1S/C9H8FNS/c1-7(11-6-12)8-2-4-9(10)5-3-8/h2-5,7H,1H3
InChIKey
JXMBAXGHCKMDES-UHFFFAOYSA-N
Compound name
1-fluoro-4-(1-isothiocyanatoethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

181.03615 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.04343 133.9
[M+Na]+ 204.02537 142.4
[M-H]- 180.02887 138.1
[M+NH4]+ 199.06997 155.0
[M+K]+ 219.99931 139.2
[M+H-H2O]+ 164.03341 127.0
[M+HCOO]- 226.03435 153.9
[M+CH3COO]- 240.05000 184.9
[M+Na-2H]- 202.01082 137.1
[M]+ 181.03560 134.3
[M]- 181.03670 134.3
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