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 175.1
[M+Na]+ 473.04682 181.3
[M-H]- 449.05032 172.3
[M+NH4]+ 468.09142 189.1
[M+K]+ 489.02076 174.7
[M+H-H2O]+ 433.05486 167.4
[M+HCOO]- 495.05580 188.0
[M+CH3COO]- 509.07145 214.3
[M+Na-2H]- 471.03227 165.9
[M]+ 450.05705 171.4
[M]- 450.05815 171.4
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