CID 16218031

871231-43-5

Structural Information

Molecular Formula
C7H7BF3S
SMILES
[B-](C1=CC=C(C=C1)SC)(F)(F)F
InChI
InChI=1S/C7H7BF3S/c1-12-7-4-2-6(3-5-7)8(9,10)11/h2-5H,1H3/q-1
InChIKey
OPOPIZAXJHXUDD-UHFFFAOYSA-N
Compound name
trifluoro-(4-methylsulfanylphenyl)boranuide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

191.03136 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.03864 129.2
[M+Na]+ 214.02058 138.2
[M-H]- 190.02408 127.8
[M+NH4]+ 209.06518 149.0
[M+K]+ 229.99452 134.8
[M+H-H2O]+ 174.02862 123.9
[M+HCOO]- 236.02956 143.6
[M+CH3COO]- 250.04521 178.6
[M+Na-2H]- 212.00603 132.0
[M]+ 191.03081 124.8
[M]- 191.03191 124.8
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.