CID 11236633

Sisapronil

Structural Information

Molecular Formula
C15H6Cl2F8N4
SMILES
C1C(C1(F)F)(C2=C(N(N=C2C#N)C3=C(C=C(C=C3Cl)C(F)(F)F)Cl)N)C(F)(F)F
InChI
InChI=1S/C15H6Cl2F8N4/c16-6-1-5(14(20,21)22)2-7(17)10(6)29-11(27)9(8(3-26)28-29)12(15(23,24)25)4-13(12,18)19/h1-2H,4,27H2
InChIKey
VBAVKJPWXSLDSG-UHFFFAOYSA-N
Compound name
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[2,2-difluoro-1-(trifluoromethyl)cyclopropyl]pyrazole-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

605
Patents

463.9842 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.99148 163.4
[M+Na]+ 486.97342 182.9
[M-H]- 462.97692 162.1
[M+NH4]+ 482.01802 172.1
[M+K]+ 502.94736 170.8
[M+H-H2O]+ 446.98146 149.3
[M+HCOO]- 508.98240 165.9
[M+CH3COO]- 522.99805 237.8
[M+Na-2H]- 484.95887 165.2
[M]+ 463.98365 157.5
[M]- 463.98475 157.5
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