CID 56698900

2-methyl-5-[5-(trifluoromethyl)-3-isoxazolyl]-3-furansulfonyl chloride

Structural Information

Molecular Formula
C9H5ClF3NO4S
SMILES
CC1=C(C=C(O1)C2=NOC(=C2)C(F)(F)F)S(=O)(=O)Cl
InChI
InChI=1S/C9H5ClF3NO4S/c1-4-7(19(10,15)16)3-6(17-4)5-2-8(18-14-5)9(11,12)13/h2-3H,1H3
InChIKey
SEKVRWJYBWRBNJ-UHFFFAOYSA-N
Compound name
2-methyl-5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]furan-3-sulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.95798 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.96526 157.9
[M+Na]+ 337.94720 172.3
[M-H]- 313.95070 163.5
[M+NH4]+ 332.99180 174.3
[M+K]+ 353.92114 170.2
[M+H-H2O]+ 297.95524 152.1
[M+HCOO]- 359.95618 169.4
[M+CH3COO]- 373.97183 195.8
[M+Na-2H]- 335.93265 161.0
[M]+ 314.95743 165.1
[M]- 314.95853 165.1
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

No patent data available for this compound.