CID 126970861

1823864-13-6

Structural Information

Molecular Formula
C12H17NO4
SMILES
CC(C)(C)OC(=O)N1CCCC1C#CC(=O)O
InChI
InChI=1S/C12H17NO4/c1-12(2,3)17-11(16)13-8-4-5-9(13)6-7-10(14)15/h9H,4-5,8H2,1-3H3,(H,14,15)
InChIKey
WQDZHZALQWGGPL-UHFFFAOYSA-N
Compound name
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

239.11575 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.123026 157.3
[M+Na]+ 262.104968 164.9
[M-H]- 238.108474 156.6
[M+NH4]+ 257.149573 172.7
[M+K]+ 278.078908 162.6
[M+H-H2O]+ 222.113010 145.5
[M+HCOO]- 284.113951 168.6
[M+CH3COO]- 298.129601 193.4
[M+Na-2H]- 260.090416 156.6
[M]+ 239.11520142 151.3
[M]- 239.11629858 151.3
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