CID 2759030

2-fluoro-4-methylphenyl isothiocyanate

Structural Information

Molecular Formula
C8H6FNS
SMILES
CC1=CC(=C(C=C1)N=C=S)F
InChI
InChI=1S/C8H6FNS/c1-6-2-3-8(10-5-11)7(9)4-6/h2-4H,1H3
InChIKey
YIAWVEYKLJFZBS-UHFFFAOYSA-N
Compound name
2-fluoro-1-isothiocyanato-4-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

167.0205 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.02778 128.3
[M+Na]+ 190.00972 138.5
[M-H]- 166.01322 133.0
[M+NH4]+ 185.05432 150.4
[M+K]+ 205.98366 135.0
[M+H-H2O]+ 150.01776 121.8
[M+HCOO]- 212.01870 149.6
[M+CH3COO]- 226.03435 182.1
[M+Na-2H]- 187.99517 132.5
[M]+ 167.01995 129.3
[M]- 167.02105 129.3
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