CID 126970861

3-{1-[(tert-butoxy)carbonyl]pyrrolidin-2-yl}prop-2-ynoic acid

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

14
Patents

239.11575 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.12303 157.3
[M+Na]+ 262.10497 164.9
[M-H]- 238.10847 156.6
[M+NH4]+ 257.14957 172.7
[M+K]+ 278.07891 162.6
[M+H-H2O]+ 222.11301 145.5
[M+HCOO]- 284.11395 168.6
[M+CH3COO]- 298.12960 193.4
[M+Na-2H]- 260.09042 156.6
[M]+ 239.11520 151.3
[M]- 239.11630 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