CID 3407824

302912-40-9

Structural Information

Molecular Formula
C8H3F4NS
SMILES
C1=CC(=C(C=C1C(F)(F)F)N=C=S)F
InChI
InChI=1S/C8H3F4NS/c9-6-2-1-5(8(10,11)12)3-7(6)13-4-14/h1-3H
InChIKey
PVQGRXJLBCCYLQ-UHFFFAOYSA-N
Compound name
1-fluoro-2-isothiocyanato-4-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

93
Patents

220.99223 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.99951 136.8
[M+Na]+ 243.98145 147.4
[M-H]- 219.98495 137.3
[M+NH4]+ 239.02605 156.4
[M+K]+ 259.95539 142.9
[M+H-H2O]+ 203.98949 127.6
[M+HCOO]- 265.99043 153.3
[M+CH3COO]- 280.00608 190.2
[M+Na-2H]- 241.96690 139.9
[M]+ 220.99168 133.6
[M]- 220.99278 133.6
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