CID 9953983

121461-69-6

Structural Information

Molecular Formula
C14H17BF2N2O6S2
SMILES
[B-]1(N2C(=C(C(=C2C(=C3[N+]1=C(C(=C3C)S(=O)(=O)O)C)C)C)S(=O)(=O)O)C)(F)F
InChI
InChI=1S/C14H17BF2N2O6S2/c1-6-11-7(2)13(26(20,21)22)9(4)18(11)15(16,17)19-10(5)14(27(23,24)25)8(3)12(6)19/h1-5H3,(H,20,21,22)(H,23,24,25)
InChIKey
GVCNGASQPSGCIK-UHFFFAOYSA-N
Compound name
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-5,11-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

422.05893 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.06621 193.0
[M+Na]+ 445.04815 200.9
[M+NH4]+ 440.09275 197.0
[M+K]+ 461.02209 199.1
[M-H]- 421.05165 187.6
[M+Na-2H]- 443.03360 191.2
[M]+ 422.05838 193.1
[M]- 422.05948 193.1
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.