CID 23631051

892505-41-8

Structural Information

Molecular Formula
C10H9BF2N2S
SMILES
[B-]1(N2C=CC=C2C(=C3[N+]1=CC=C3)SC)(F)F
InChI
InChI=1S/C10H9BF2N2S/c1-16-10-8-4-2-6-14(8)11(12,13)15-7-3-5-9(10)15/h2-7H,1H3
InChIKey
OSUYHKLOJHHXAI-UHFFFAOYSA-N
Compound name
2,2-difluoro-8-methylsulfanyl-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

1
Patents

238.05475 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.06203 140.8
[M+Na]+ 261.04397 153.6
[M+NH4]+ 256.08857 151.3
[M+K]+ 277.01791 148.2
[M-H]- 237.04747 141.2
[M+Na-2H]- 259.02942 146.0
[M]+ 238.05420 143.2
[M]- 238.05530 143.2
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