CID 2776541

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

Structural Information

Molecular Formula
C8H8N2O2S
SMILES
CC1=NN(C2=C1C=C(S2)C(=O)O)C
InChI
InChI=1S/C8H8N2O2S/c1-4-5-3-6(8(11)12)13-7(5)10(2)9-4/h3H,1-2H3,(H,11,12)
InChIKey
QRANSYHQSVJLHX-UHFFFAOYSA-N
Compound name
1,3-dimethylthieno[3,2-d]pyrazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

86
Patents

196.03065 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.037926 139.3
[M+Na]+ 219.019868 152.3
[M-H]- 195.023374 142.2
[M+NH4]+ 214.064473 161.6
[M+K]+ 234.993808 149.6
[M+H-H2O]+ 179.027910 134.7
[M+HCOO]- 241.028851 157.6
[M+CH3COO]- 255.044501 180.0
[M+Na-2H]- 217.005316 140.1
[M]+ 196.03010142 145.3
[M]- 196.03119858 145.3
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