CID 102123036

Dtxsid90904684

Structural Information

Molecular Formula
C11H5Cl2F3N4O3S
SMILES
C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)(=O)O)N)Cl)C(F)(F)F
InChI
InChI=1S/C11H5Cl2F3N4O3S/c12-5-1-4(11(14,15)16)2-6(13)8(5)20-10(18)9(24(21,22)23)7(3-17)19-20/h1-2H,18H2,(H,21,22,23)
InChIKey
ABOHYNBXDJHVHB-UHFFFAOYSA-N
Compound name
5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazole-4-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

7
Patents

399.94116 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.94844 184.4
[M+Na]+ 422.93038 198.0
[M-H]- 398.93388 183.9
[M+NH4]+ 417.97498 194.5
[M+K]+ 438.90432 191.7
[M+H-H2O]+ 382.93842 170.4
[M+HCOO]- 444.93936 184.7
[M+CH3COO]- 458.95501 222.0
[M+Na-2H]- 420.91583 182.5
[M]+ 399.94061 180.7
[M]- 399.94171 180.7
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