CID 7537648

1-methyl-5-(thien-2-yl)-1h-pyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C9H8N2O2S
SMILES
CN1C(=CC(=N1)C(=O)O)C2=CC=CS2
InChI
InChI=1S/C9H8N2O2S/c1-11-7(8-3-2-4-14-8)5-6(10-11)9(12)13/h2-5H,1H3,(H,12,13)
InChIKey
URCWVEMABYSGJA-UHFFFAOYSA-N
Compound name
1-methyl-5-thiophen-2-ylpyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

208.03065 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.037926 142.3
[M+Na]+ 231.019868 154.0
[M-H]- 207.023374 147.3
[M+NH4]+ 226.064473 162.6
[M+K]+ 246.993808 151.0
[M+H-H2O]+ 191.027910 136.3
[M+HCOO]- 253.028851 162.0
[M+CH3COO]- 267.044501 180.0
[M+Na-2H]- 229.005316 142.5
[M]+ 208.03010142 146.8
[M]- 208.03119858 146.8
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