CID 5170889

66046-31-9

Structural Information

Molecular Formula
C12H13FN4OS2
SMILES
CNC(=O)N(C)C1=NN=C(S1)SCC2=CC(=CC=C2)F
InChI
InChI=1S/C12H13FN4OS2/c1-14-10(18)17(2)11-15-16-12(20-11)19-7-8-4-3-5-9(13)6-8/h3-6H,7H2,1-2H3,(H,14,18)
InChIKey
QJYSRYZQXBZESJ-UHFFFAOYSA-N
Compound name
1-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-1,3-dimethylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

312.05148 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.05876 165.0
[M+Na]+ 335.04070 173.5
[M-H]- 311.04420 169.6
[M+NH4]+ 330.08530 179.9
[M+K]+ 351.01464 168.8
[M+H-H2O]+ 295.04874 156.1
[M+HCOO]- 357.04968 178.3
[M+CH3COO]- 371.06533 208.1
[M+Na-2H]- 333.02615 164.5
[M]+ 312.05093 168.1
[M]- 312.05203 168.1
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