CID 506185

Genz-5540

Structural Information

Molecular Formula
C15H10F3N5O4S
SMILES
CS(=O)(=O)C1=CC(=C(C=C1)C2=CN(N=C2)C3=NC=CC(=N3)C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C15H10F3N5O4S/c1-28(26,27)10-2-3-11(12(6-10)23(24)25)9-7-20-22(8-9)14-19-5-4-13(21-14)15(16,17)18/h2-8H,1H3
InChIKey
KSJRAOLYSGUQAV-UHFFFAOYSA-N
Compound name
2-[4-(4-methylsulfonyl-2-nitrophenyl)pyrazol-1-yl]-4-(trifluoromethyl)pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

413.04056 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.04784 187.1
[M+Na]+ 436.02978 196.7
[M-H]- 412.03328 189.9
[M+NH4]+ 431.07438 193.3
[M+K]+ 452.00372 186.4
[M+H-H2O]+ 396.03782 179.6
[M+HCOO]- 458.03876 198.3
[M+CH3COO]- 472.05441 212.0
[M+Na-2H]- 434.01523 192.9
[M]+ 413.04001 185.1
[M]- 413.04111 185.1
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

No patent data available for this compound.