CID 15294195

151486-56-5

Structural Information

Molecular Formula
C22H33BF2N2
SMILES
[B-]1(N2C(=C(C(=C2C(=C3[N+]1=C(C(=C3C)CCCC)C)C)C)CCCC)C)(F)F
InChI
InChI=1S/C22H33BF2N2/c1-8-10-12-19-14(3)21-16(5)22-15(4)20(13-11-9-2)18(7)27(22)23(24,25)26(21)17(19)6/h8-13H2,1-7H3
InChIKey
XWUUMDJCWNZHAZ-UHFFFAOYSA-N
Compound name
5,11-dibutyl-2,2-difluoro-4,6,8,10,12-pentamethyl-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

0
References

2
Patents

374.27048 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.27776 193.6
[M+Na]+ 397.25970 205.6
[M-H]- 373.26320 193.9
[M+NH4]+ 392.30430 212.0
[M+K]+ 413.23364 192.9
[M+H-H2O]+ 357.26774 190.7
[M+HCOO]- 419.26868 208.7
[M+CH3COO]- 433.28433 218.9
[M+Na-2H]- 395.24515 191.0
[M]+ 374.26993 195.8
[M]- 374.27103 195.8
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