CID 2363686

1-benzyl-3-methyl-1h-thieno[2,3-c]pyrazole-5-carboxylic acid

Structural Information

Molecular Formula
C14H12N2O2S
SMILES
CC1=NN(C2=C1C=C(S2)C(=O)O)CC3=CC=CC=C3
InChI
InChI=1S/C14H12N2O2S/c1-9-11-7-12(14(17)18)19-13(11)16(15-9)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,17,18)
InChIKey
SZYCVVRHCGXUAU-UHFFFAOYSA-N
Compound name
1-benzyl-3-methylthieno[2,3-c]pyrazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

272.06195 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.06923 160.5
[M+Na]+ 295.05117 172.3
[M-H]- 271.05467 166.3
[M+NH4]+ 290.09577 179.4
[M+K]+ 311.02511 167.6
[M+H-H2O]+ 255.05921 154.4
[M+HCOO]- 317.06015 178.5
[M+CH3COO]- 331.07580 173.6
[M+Na-2H]- 293.03662 160.6
[M]+ 272.06140 166.2
[M]- 272.06250 166.2
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