CID 2314951

326618-92-2

Structural Information

Molecular Formula
C13H9ClN2O2S
SMILES
CC1=NN(C2=C1C=C(S2)C(=O)O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C13H9ClN2O2S/c1-7-10-6-11(13(17)18)19-12(10)16(15-7)9-4-2-8(14)3-5-9/h2-6H,1H3,(H,17,18)
InChIKey
RBMBWNXBCRAGPO-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-3-methylthieno[2,3-c]pyrazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

292.00732 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.01460 162.6
[M+Na]+ 314.99654 177.1
[M+NH4]+ 310.04114 171.1
[M+K]+ 330.97048 171.8
[M-H]- 291.00004 165.2
[M+Na-2H]- 312.98199 168.5
[M]+ 292.00677 166.2
[M]- 292.00787 166.2
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

patents stripe