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[3,2-d]pyrazole-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 272.06195 Da
Monoisotopic Mass: 3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	273.069226	160.5
[M+Na]+	295.051168	172.3
[M-H]-	271.054674	166.3
[M+NH4]+	290.095773	179.4
[M+K]+	311.025108	167.6
[M+H-H2O]+	255.059210	154.4
[M+HCOO]-	317.060151	178.5
[M+CH3COO]-	331.075801	173.6
[M+Na-2H]-	293.036616	160.6
[M]+	272.06140142	166.2
[M]-	272.06249858	166.2

Literature stripe

literature stripe

Patent stripe

patents stripe