CID 3074970

169132-76-7

Structural Information

Molecular Formula
C25H19F4N3O3S
SMILES
C1=CC=C(C=C1)C2C=C(NC3=NC4=CC=CC=C4N23)C5=CC=C(C=C5)S(=O)(=O)OCC(C(F)F)(F)F
InChI
InChI=1S/C25H19F4N3O3S/c26-23(27)25(28,29)15-35-36(33,34)18-12-10-16(11-13-18)20-14-22(17-6-2-1-3-7-17)32-21-9-5-4-8-19(21)30-24(32)31-20/h1-14,22-23H,15H2,(H,30,31)
InChIKey
PBLKVXUHCMJBKT-UHFFFAOYSA-N
Compound name
2,2,3,3-tetrafluoropropyl 4-(4-phenyl-1,4-dihydropyrimido[1,2-a]benzimidazol-2-yl)benzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

517.10834 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.11562 218.7
[M+Na]+ 540.09756 228.0
[M-H]- 516.10106 220.4
[M+NH4]+ 535.14216 223.8
[M+K]+ 556.07150 219.2
[M+H-H2O]+ 500.10560 205.7
[M+HCOO]- 562.10654 223.0
[M+CH3COO]- 576.12219 224.3
[M+Na-2H]- 538.08301 220.4
[M]+ 517.10779 218.2
[M]- 517.10889 218.2
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

No patent data available for this compound.