CID 2775691

1-methyl-3-(trifluoromethyl)-1h-thieno[2,3-c]pyrazole-5-carboxylic acid

Structural Information

Molecular Formula
C8H5F3N2O2S
SMILES
CN1C2=C(C=C(S2)C(=O)O)C(=N1)C(F)(F)F
InChI
InChI=1S/C8H5F3N2O2S/c1-13-6-3(2-4(16-6)7(14)15)5(12-13)8(9,10)11/h2H,1H3,(H,14,15)
InChIKey
YBJKAEFBOTWXOW-UHFFFAOYSA-N
Compound name
1-methyl-3-(trifluoromethyl)thieno[2,3-c]pyrazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

7
Patents

250.00238 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.00966 146.4
[M+Na]+ 272.99160 159.6
[M-H]- 248.99510 145.4
[M+NH4]+ 268.03620 166.4
[M+K]+ 288.96554 156.2
[M+H-H2O]+ 232.99964 139.6
[M+HCOO]- 295.00058 160.1
[M+CH3COO]- 309.01623 187.8
[M+Na-2H]- 270.97705 146.8
[M]+ 250.00183 148.6
[M]- 250.00293 148.6
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