CID 6486678

39181-54-9

Structural Information

Molecular Formula
C9H8FN3S
SMILES
C1=CC(=CC(=C1)F)CC2=NN=C(S2)N
InChI
InChI=1S/C9H8FN3S/c10-7-3-1-2-6(4-7)5-8-12-13-9(11)14-8/h1-4H,5H2,(H2,11,13)
InChIKey
GVGKHZZMJYTPKV-UHFFFAOYSA-N
Compound name
5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

209.0423 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.04958 139.6
[M+Na]+ 232.03152 150.3
[M-H]- 208.03502 143.1
[M+NH4]+ 227.07612 158.1
[M+K]+ 248.00546 145.6
[M+H-H2O]+ 192.03956 131.4
[M+HCOO]- 254.04050 158.3
[M+CH3COO]- 268.05615 152.8
[M+Na-2H]- 230.01697 142.1
[M]+ 209.04175 139.3
[M]- 209.04285 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