CID 21187433

183500-60-9

Structural Information

Molecular Formula
C11H17NO4
SMILES
CC#CCC(C(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C11H17NO4/c1-5-6-7-8(9(13)14)12-10(15)16-11(2,3)4/h8H,7H2,1-4H3,(H,12,15)(H,13,14)
InChIKey
WMEYSZDBMIOXDV-UHFFFAOYSA-N
Compound name
2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

227.11575 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.123026 155.5
[M+Na]+ 250.104968 162.2
[M-H]- 226.108474 153.7
[M+NH4]+ 245.149573 170.8
[M+K]+ 266.078908 161.7
[M+H-H2O]+ 210.113010 144.6
[M+HCOO]- 272.113951 169.0
[M+CH3COO]- 286.129601 196.6
[M+Na-2H]- 248.090416 156.1
[M]+ 227.11520142 151.4
[M]- 227.11629858 151.4
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