CID 2434768

554439-41-7

Structural Information

Molecular Formula
C14H10Cl2N2O2S
SMILES
CC1=NN(C2=C1C=C(S2)C(=O)O)CC3=C(C=CC=C3Cl)Cl
InChI
InChI=1S/C14H10Cl2N2O2S/c1-7-8-5-12(14(19)20)21-13(8)18(17-7)6-9-10(15)3-2-4-11(9)16/h2-5H,6H2,1H3,(H,19,20)
InChIKey
GJBQMJHARZRPFZ-UHFFFAOYSA-N
Compound name
1-[(2,6-dichlorophenyl)methyl]-3-methylthieno[2,3-c]pyrazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.984 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.99128 174.0
[M+Na]+ 362.97322 188.0
[M-H]- 338.97672 179.7
[M+NH4]+ 358.01782 191.8
[M+K]+ 378.94716 181.1
[M+H-H2O]+ 322.98126 169.2
[M+HCOO]- 384.98220 182.0
[M+CH3COO]- 398.99785 186.3
[M+Na-2H]- 360.95867 171.5
[M]+ 339.98345 183.2
[M]- 339.98455 183.2
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

No patent data available for this compound.