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

42
Patents

181.03615 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.043426 133.9
[M+Na]+ 204.025368 142.4
[M-H]- 180.028874 138.1
[M+NH4]+ 199.069973 155.0
[M+K]+ 219.999308 139.2
[M+H-H2O]+ 164.033410 127.0
[M+HCOO]- 226.034351 153.9
[M+CH3COO]- 240.050001 184.9
[M+Na-2H]- 202.010816 137.1
[M]+ 181.03560142 134.3
[M]- 181.03669858 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