CID 16227283

956568-51-7

Structural Information

Molecular Formula
C14H13ClN2O3S
SMILES
CC1=NN(C(=C1C=O)SCC(=O)O)CC2=CC=CC=C2Cl
InChI
InChI=1S/C14H13ClN2O3S/c1-9-11(7-18)14(21-8-13(19)20)17(16-9)6-10-4-2-3-5-12(10)15/h2-5,7H,6,8H2,1H3,(H,19,20)
InChIKey
AZFBXTZFBLIYCH-UHFFFAOYSA-N
Compound name
2-[2-[(2-chlorophenyl)methyl]-4-formyl-5-methylpyrazol-3-yl]sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

324.03354 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.04082 170.4
[M+Na]+ 347.02276 181.0
[M-H]- 323.02626 174.3
[M+NH4]+ 342.06736 185.0
[M+K]+ 362.99670 174.8
[M+H-H2O]+ 307.03080 163.8
[M+HCOO]- 369.03174 181.8
[M+CH3COO]- 383.04739 202.1
[M+Na-2H]- 345.00821 168.3
[M]+ 324.03299 177.5
[M]- 324.03409 177.5
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