CID 22618497

5-amino-1-(2,6-dichloro-4-trifluoromethylphenyl)-4-trifluoromethylthio-1h-pyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C12H5Cl2F6N3O2S
SMILES
C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C(=O)O)SC(F)(F)F)N)Cl)C(F)(F)F
InChI
InChI=1S/C12H5Cl2F6N3O2S/c13-4-1-3(11(15,16)17)2-5(14)7(4)23-9(21)8(26-12(18,19)20)6(22-23)10(24)25/h1-2H,21H2,(H,24,25)
InChIKey
QZHUJRQSPKJJBG-UHFFFAOYSA-N
Compound name
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfanyl)pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

16
Patents

438.9384 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.94568 180.0
[M+Na]+ 461.92762 192.6
[M-H]- 437.93112 176.3
[M+NH4]+ 456.97222 190.2
[M+K]+ 477.90156 184.3
[M+H-H2O]+ 421.93566 170.1
[M+HCOO]- 483.93660 177.9
[M+CH3COO]- 497.95225 221.6
[M+Na-2H]- 459.91307 176.1
[M]+ 438.93785 178.2
[M]- 438.93895 178.2
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

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