CID 118166560

1799681-85-8

Structural Information

Molecular Formula
C16H14ClFN6O3
SMILES
C1=CC(=CC=C1C2=NN(N=N2)C[C@H](CC(=O)O)N)OC3=C(C=C(C=N3)Cl)F
InChI
InChI=1S/C16H14ClFN6O3/c17-10-5-13(18)16(20-7-10)27-12-3-1-9(2-4-12)15-21-23-24(22-15)8-11(19)6-14(25)26/h1-5,7,11H,6,8,19H2,(H,25,26)/t11-/m0/s1
InChIKey
ZEGMEJVULDALSH-NSHDSACASA-N
Compound name
(3S)-3-amino-4-[5-[4-(5-chloro-3-fluoropyridin-2-yl)oxyphenyl]tetrazol-2-yl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

109
Patents

392.08 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.08728 184.1
[M+Na]+ 415.06922 193.0
[M-H]- 391.07272 185.4
[M+NH4]+ 410.11382 189.6
[M+K]+ 431.04316 186.4
[M+H-H2O]+ 375.07726 171.8
[M+HCOO]- 437.07820 195.0
[M+CH3COO]- 451.09385 217.9
[M+Na-2H]- 413.05467 184.3
[M]+ 392.07945 186.0
[M]- 392.08055 186.0
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