CID 448658

Idd552

Structural Information

Molecular Formula
C17H10F4N2O4S
SMILES
C1=CC(=C(C=C1F)OCC(=O)O)C(=O)NCC2=NC3=C(C(=CC(=C3S2)F)F)F
InChI
InChI=1S/C17H10F4N2O4S/c18-7-1-2-8(11(3-7)27-6-13(24)25)17(26)22-5-12-23-15-14(21)9(19)4-10(20)16(15)28-12/h1-4H,5-6H2,(H,22,26)(H,24,25)
InChIKey
ZCAGEXZTORJQDZ-UHFFFAOYSA-N
Compound name
2-[5-fluoro-2-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methylcarbamoyl]phenoxy]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

19
Patents

414.02975 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.03703 185.9
[M+Na]+ 437.01897 197.0
[M-H]- 413.02247 187.3
[M+NH4]+ 432.06357 197.8
[M+K]+ 452.99291 190.6
[M+H-H2O]+ 397.02701 175.2
[M+HCOO]- 459.02795 199.1
[M+CH3COO]- 473.04360 222.9
[M+Na-2H]- 435.00442 183.5
[M]+ 414.02920 188.8
[M]- 414.03030 188.8
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