CID 177798222

2354400-84-1

Structural Information

Molecular Formula
C13H21NO4
SMILES
CC(C)(C)OC(=O)NC(C)(CCCC#C)C(=O)O
InChI
InChI=1S/C13H21NO4/c1-6-7-8-9-13(5,10(15)16)14-11(17)18-12(2,3)4/h1H,7-9H2,2-5H3,(H,14,17)(H,15,16)
InChIKey
VQOWEXOHLJKJAH-UHFFFAOYSA-N
Compound name
2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.14706 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.154336 164.4
[M+Na]+ 278.136278 170.6
[M-H]- 254.139784 162.5
[M+NH4]+ 273.180883 178.6
[M+K]+ 294.110218 169.9
[M+H-H2O]+ 238.144320 153.7
[M+HCOO]- 300.145261 176.7
[M+CH3COO]- 314.160911 202.1
[M+Na-2H]- 276.121726 165.9
[M]+ 255.14651142 161.1
[M]- 255.14760858 161.1
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.