CID 11531745

Way-213613

Structural Information

Molecular Formula
C16H13BrF2N2O4
SMILES
C1=CC(=CC=C1NC(=O)C[C@@H](C(=O)O)N)OC2=CC(=C(C=C2Br)F)F
InChI
InChI=1S/C16H13BrF2N2O4/c17-10-5-11(18)12(19)6-14(10)25-9-3-1-8(2-4-9)21-15(22)7-13(20)16(23)24/h1-6,13H,7,20H2,(H,21,22)(H,23,24)/t13-/m0/s1
InChIKey
BNYDDAAZMBUFRG-ZDUSSCGKSA-N
Compound name
(2S)-2-amino-4-[4-(2-bromo-4,5-difluorophenoxy)anilino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

27
Patents

414.0027 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.00998 185.5
[M+Na]+ 436.99192 193.9
[M-H]- 412.99542 190.1
[M+NH4]+ 432.03652 197.6
[M+K]+ 452.96586 181.7
[M+H-H2O]+ 396.99996 180.5
[M+HCOO]- 459.00090 202.1
[M+CH3COO]- 473.01655 222.0
[M+Na-2H]- 434.97737 184.6
[M]+ 414.00215 200.8
[M]- 414.00325 200.8
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