CID 2318110

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

Structural Information

Molecular Formula
C13H9ClN2O2S
SMILES
CC1=NN(C2=C1C=C(S2)C(=O)O)C3=CC=CC=C3Cl
InChI
InChI=1S/C13H9ClN2O2S/c1-7-8-6-11(13(17)18)19-12(8)16(15-7)10-5-3-2-4-9(10)14/h2-6H,1H3,(H,17,18)
InChIKey
MZQAEMKEAJXVHD-UHFFFAOYSA-N
Compound name
1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

292.00732 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.014596 163.1
[M+Na]+ 314.996538 176.8
[M-H]- 291.000044 169.3
[M+NH4]+ 310.041143 182.3
[M+K]+ 330.970478 170.9
[M+H-H2O]+ 275.004580 157.9
[M+HCOO]- 337.005521 176.7
[M+CH3COO]- 351.021171 176.5
[M+Na-2H]- 312.981986 162.5
[M]+ 292.00677142 170.8
[M]- 292.00786858 170.8
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