CID 112694595

1379873-10-5

Structural Information

Molecular Formula
C13H17BrN2O4
SMILES
CC(C)(C)OC(=O)NC(CC1=CC(=CN=C1)Br)C(=O)O
InChI
InChI=1S/C13H17BrN2O4/c1-13(2,3)20-12(19)16-10(11(17)18)5-8-4-9(14)7-15-6-8/h4,6-7,10H,5H2,1-3H3,(H,16,19)(H,17,18)
InChIKey
VDWZBIYCAYZSJW-UHFFFAOYSA-N
Compound name
3-(5-bromopyridin-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

344.03717 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.04445 169.4
[M+Na]+ 367.02639 177.5
[M-H]- 343.02989 172.7
[M+NH4]+ 362.07099 184.1
[M+K]+ 383.00033 167.2
[M+H-H2O]+ 327.03443 167.7
[M+HCOO]- 389.03537 185.2
[M+CH3COO]- 403.05102 205.9
[M+Na-2H]- 365.01184 173.0
[M]+ 344.03662 188.9
[M]- 344.03772 188.9
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

patents stripe