CID 18069570

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

Structural Information

Molecular Formula
C13H17BrN2O3
SMILES
CCCC(C(=O)O)NC(=O)NCC1=CC=C(C=C1)Br
InChI
InChI=1S/C13H17BrN2O3/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
QMYCCMPRJVLNQG-UHFFFAOYSA-N
Compound name
2-[(4-bromophenyl)methylcarbamoylamino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.04224 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.04952 168.2
[M+Na]+ 351.03146 174.9
[M-H]- 327.03496 172.1
[M+NH4]+ 346.07606 184.0
[M+K]+ 367.00540 163.3
[M+H-H2O]+ 311.03950 165.6
[M+HCOO]- 373.04044 187.0
[M+CH3COO]- 387.05609 206.6
[M+Na-2H]- 349.01691 170.6
[M]+ 328.04169 185.3
[M]- 328.04279 185.3
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.