CID 50742686

924645-37-4

Structural Information

Molecular Formula
C13H9FN2O2S
SMILES
CN1C2=C(C=C(S2)C(=O)O)C(=N1)C3=CC=CC=C3F
InChI
InChI=1S/C13H9FN2O2S/c1-16-12-8(6-10(19-12)13(17)18)11(15-16)7-4-2-3-5-9(7)14/h2-6H,1H3,(H,17,18)
InChIKey
DRDRFCFHWZNHBJ-UHFFFAOYSA-N
Compound name
3-(2-fluorophenyl)-1-methylthieno[2,3-c]pyrazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

276.03687 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.04415 157.9
[M+Na]+ 299.02609 171.0
[M-H]- 275.02959 162.9
[M+NH4]+ 294.07069 176.8
[M+K]+ 315.00003 166.1
[M+H-H2O]+ 259.03413 151.4
[M+HCOO]- 321.03507 175.2
[M+CH3COO]- 335.05072 171.3
[M+Na-2H]- 297.01154 157.3
[M]+ 276.03632 162.8
[M]- 276.03742 162.8
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