CID 19033918

2-{[(tert-butoxy)carbonyl]amino}-3-(1h-1,2,3,4-tetrazol-5-yl)propanoic acid

Structural Information

Molecular Formula
C9H15N5O4
SMILES
CC(C)(C)OC(=O)NC(CC1=NNN=N1)C(=O)O
InChI
InChI=1S/C9H15N5O4/c1-9(2,3)18-8(17)10-5(7(15)16)4-6-11-13-14-12-6/h5H,4H2,1-3H3,(H,10,17)(H,15,16)(H,11,12,13,14)
InChIKey
JFSQKTRDFDWLDI-UHFFFAOYSA-N
Compound name
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2H-tetrazol-5-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

257.1124 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.119676 158.1
[M+Na]+ 280.101618 163.5
[M-H]- 256.105124 154.2
[M+NH4]+ 275.146223 169.3
[M+K]+ 296.075558 162.8
[M+H-H2O]+ 240.109660 149.9
[M+HCOO]- 302.110601 172.9
[M+CH3COO]- 316.126251 190.1
[M+Na-2H]- 278.087066 161.1
[M]+ 257.11185142 157.8
[M]- 257.11294858 157.8
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