CID 155180028

Iama-6

Structural Information

Molecular Formula
C17H25F3N2O4S
SMILES
CN(C)S(=O)(=O)C1=C(C=CC(=C1)C(=O)O)NCCCCCCCC(F)(F)F
InChI
InChI=1S/C17H25F3N2O4S/c1-22(2)27(25,26)15-12-13(16(23)24)8-9-14(15)21-11-7-5-3-4-6-10-17(18,19)20/h8-9,12,21H,3-7,10-11H2,1-2H3,(H,23,24)
InChIKey
ZAJDYPRGNPKHEI-UHFFFAOYSA-N
Compound name
3-(dimethylsulfamoyl)-4-(8,8,8-trifluorooctylamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

410.1487 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.15598 191.3
[M+Na]+ 433.13792 195.4
[M-H]- 409.14142 189.8
[M+NH4]+ 428.18252 201.4
[M+K]+ 449.11186 191.6
[M+H-H2O]+ 393.14596 181.0
[M+HCOO]- 455.14690 202.7
[M+CH3COO]- 469.16255 226.9
[M+Na-2H]- 431.12337 190.5
[M]+ 410.14815 192.9
[M]- 410.14925 192.9
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