CID 16070039

Ave5688

Structural Information

Molecular Formula
C16H8ClF5N2O5
SMILES
C1=CC(=C(C=C1C(=O)O)OC(F)(F)F)NC(=O)NC(=O)C2=CC(=C(C=C2Cl)F)F
InChI
InChI=1S/C16H8ClF5N2O5/c17-8-5-10(19)9(18)4-7(8)13(25)24-15(28)23-11-2-1-6(14(26)27)3-12(11)29-16(20,21)22/h1-5H,(H,26,27)(H2,23,24,25,28)
InChIKey
NWQGDIBCFLDHDO-UHFFFAOYSA-N
Compound name
4-[(2-chloro-4,5-difluorobenzoyl)carbamoylamino]-3-(trifluoromethoxy)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

64
Patents

438.00418 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.01146 186.6
[M+Na]+ 460.99340 195.8
[M-H]- 436.99690 186.6
[M+NH4]+ 456.03800 195.8
[M+K]+ 476.96734 190.7
[M+H-H2O]+ 421.00144 175.8
[M+HCOO]- 483.00238 198.2
[M+CH3COO]- 497.01803 227.8
[M+Na-2H]- 458.97885 185.1
[M]+ 438.00363 184.4
[M]- 438.00473 184.4
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