CID 3111844

Sodium 2-[(4-fluorophenyl)formamido]-3-(1h-indol-3-yl)propanoate

Structural Information

Molecular Formula
C18H15FN2O3
SMILES
C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)C3=CC=C(C=C3)F
InChI
InChI=1S/C18H15FN2O3/c19-13-7-5-11(6-8-13)17(22)21-16(18(23)24)9-12-10-20-15-4-2-1-3-14(12)15/h1-8,10,16,20H,9H2,(H,21,22)(H,23,24)
InChIKey
IQPJLNVWVQKWMI-UHFFFAOYSA-N
Compound name
2-[(4-fluorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

4
Patents

326.10666 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.11394 172.9
[M+Na]+ 349.09588 179.4
[M-H]- 325.09938 175.7
[M+NH4]+ 344.14048 186.2
[M+K]+ 365.06982 174.0
[M+H-H2O]+ 309.10392 164.2
[M+HCOO]- 371.10486 191.6
[M+CH3COO]- 385.12051 205.7
[M+Na-2H]- 347.08133 174.6
[M]+ 326.10611 171.3
[M]- 326.10721 171.3
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