CID 2303944

102117-41-9

Structural Information

Molecular Formula
C9H4F6O6S2
SMILES
C1=C(C=C(C=C1S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)C(=O)O
InChI
InChI=1S/C9H4F6O6S2/c10-8(11,12)22(18,19)5-1-4(7(16)17)2-6(3-5)23(20,21)9(13,14)15/h1-3H,(H,16,17)
InChIKey
QSDVQFLPFNXAOZ-UHFFFAOYSA-N
Compound name
3,5-bis(trifluoromethylsulfonyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

385.93536 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.94264 167.5
[M+Na]+ 408.92458 176.2
[M-H]- 384.92808 161.9
[M+NH4]+ 403.96918 178.0
[M+K]+ 424.89852 171.3
[M+H-H2O]+ 368.93262 157.3
[M+HCOO]- 430.93356 168.5
[M+CH3COO]- 444.94921 205.7
[M+Na-2H]- 406.91003 170.5
[M]+ 385.93481 163.8
[M]- 385.93591 163.8
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

patents stripe