CID 16227641

2-({[(4-fluorophenyl)methyl]carbamoyl}amino)pentanoic acid

Structural Information

Molecular Formula
C13H17FN2O3
SMILES
CCCC(C(=O)O)NC(=O)NCC1=CC=C(C=C1)F
InChI
InChI=1S/C13H17FN2O3/c1-2-3-11(12(17)18)16-13(19)15-8-9-4-6-10(14)7-5-9/h4-7,11H,2-3,8H2,1H3,(H,17,18)(H2,15,16,19)
InChIKey
PMQAYERLSSGGCA-UHFFFAOYSA-N
Compound name
2-[(4-fluorophenyl)methylcarbamoylamino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.1223 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.12958 161.3
[M+Na]+ 291.11152 165.5
[M-H]- 267.11502 161.8
[M+NH4]+ 286.15612 176.1
[M+K]+ 307.08546 163.3
[M+H-H2O]+ 251.11956 153.3
[M+HCOO]- 313.12050 182.1
[M+CH3COO]- 327.13615 200.5
[M+Na-2H]- 289.09697 162.4
[M]+ 268.12175 159.3
[M]- 268.12285 159.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.