CID 652252

Methyl 3-methyl-1-phenyl-1h-thieno[2,3-c]pyrazole-5-carboxylate

Structural Information

Molecular Formula
C14H12N2O2S
SMILES
CC1=NN(C2=C1C=C(S2)C(=O)OC)C3=CC=CC=C3
InChI
InChI=1S/C14H12N2O2S/c1-9-11-8-12(14(17)18-2)19-13(11)16(15-9)10-6-4-3-5-7-10/h3-8H,1-2H3
InChIKey
YVCXWEOHTQHCQS-UHFFFAOYSA-N
Compound name
methyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

272.06195 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.069226 160.8
[M+Na]+ 295.051168 173.2
[M-H]- 271.054674 168.0
[M+NH4]+ 290.095773 180.5
[M+K]+ 311.025108 169.4
[M+H-H2O]+ 255.059210 154.5
[M+HCOO]- 317.060151 180.4
[M+CH3COO]- 331.075801 174.6
[M+Na-2H]- 293.036616 161.2
[M]+ 272.06140142 168.2
[M]- 272.06249858 168.2
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

No patent data available for this compound.