CID 25058171

250734-47-5

Structural Information

Molecular Formula
C19H18BF2IN2
SMILES
[B-]1(N2C(=CC(=C2C(=C3[N+]1=C(C=C3C)C)C4=CC=C(C=C4)I)C)C)(F)F
InChI
InChI=1S/C19H18BF2IN2/c1-11-9-13(3)24-18(11)17(15-5-7-16(23)8-6-15)19-12(2)10-14(4)25(19)20(24,21)22/h5-10H,1-4H3
InChIKey
VPZZHCAOEMWMSI-UHFFFAOYSA-N
Compound name
2,2-difluoro-8-(4-iodophenyl)-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

450.0576 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.06488 187.2
[M+Na]+ 473.04682 195.1
[M+NH4]+ 468.09142 192.5
[M+K]+ 489.02076 192.8
[M-H]- 449.05032 184.1
[M+Na-2H]- 471.03227 180.6
[M]+ 450.05705 186.7
[M]- 450.05815 186.7
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

No patent data available for this compound.