CID 333522

2-{[(tert-butoxy)carbonyl]amino}butanoic acid

Structural Information

Molecular Formula
C9H17NO4
SMILES
CCC(C(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C9H17NO4/c1-5-6(7(11)12)10-8(13)14-9(2,3)4/h6H,5H2,1-4H3,(H,10,13)(H,11,12)
InChIKey
PNFVIPIQXAIUAY-UHFFFAOYSA-N
Compound name
2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2367
Patents

203.11575 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.123026 146.3
[M+Na]+ 226.104968 151.4
[M-H]- 202.108474 145.2
[M+NH4]+ 221.149573 164.5
[M+K]+ 242.078908 152.1
[M+H-H2O]+ 186.113010 141.6
[M+HCOO]- 248.113951 165.5
[M+CH3COO]- 262.129601 185.6
[M+Na-2H]- 224.090416 148.7
[M]+ 203.11520142 147.7
[M]- 203.11629858 147.7
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