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

21
Patents

208.03065 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.03793 142.3
[M+Na]+ 231.01987 154.0
[M-H]- 207.02337 147.3
[M+NH4]+ 226.06447 162.6
[M+K]+ 246.99381 151.0
[M+H-H2O]+ 191.02791 136.3
[M+HCOO]- 253.02885 162.0
[M+CH3COO]- 267.04450 180.0
[M+Na-2H]- 229.00532 142.5
[M]+ 208.03010 146.8
[M]- 208.03120 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