CID 45091923

168762-94-5

Structural Information

Molecular Formula
C9H13NO4
SMILES
CC(C)(C)OC(=O)NCC#CC(=O)O
InChI
InChI=1S/C9H13NO4/c1-9(2,3)14-8(13)10-6-4-5-7(11)12/h6H2,1-3H3,(H,10,13)(H,11,12)
InChIKey
UEFFBQMMDMUCRR-UHFFFAOYSA-N
Compound name
4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

199.08446 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.09174 147.3
[M+Na]+ 222.07368 155.0
[M-H]- 198.07718 145.8
[M+NH4]+ 217.11828 163.7
[M+K]+ 238.04762 154.5
[M+H-H2O]+ 182.08172 136.6
[M+HCOO]- 244.08266 162.2
[M+CH3COO]- 258.09831 189.7
[M+Na-2H]- 220.05913 149.9
[M]+ 199.08391 143.0
[M]- 199.08501 143.0
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