CID 2780924

3-(2-chloro-6-fluorophenyl)-5-methyl-4-isoxazolecarbothioamide

Structural Information

Molecular Formula
C11H8ClFN2OS
SMILES
CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=S)N
InChI
InChI=1S/C11H8ClFN2OS/c1-5-8(11(14)17)10(15-16-5)9-6(12)3-2-4-7(9)13/h2-4H,1H3,(H2,14,17)
InChIKey
BLDCXVWPXBITNH-UHFFFAOYSA-N
Compound name
3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

11
Patents

270.003 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.01028 155.9
[M+Na]+ 292.99222 167.7
[M-H]- 268.99572 161.7
[M+NH4]+ 288.03682 173.1
[M+K]+ 308.96616 162.5
[M+H-H2O]+ 253.00026 149.4
[M+HCOO]- 315.00120 168.9
[M+CH3COO]- 329.01685 196.6
[M+Na-2H]- 290.97767 155.0
[M]+ 270.00245 159.1
[M]- 270.00355 159.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe