CID 167721471

3-(2-{[(tert-butoxy)carbonyl]amino}ethyl)-1h-pyrrole-2-carboxylic acid

Structural Information

Molecular Formula
C12H18N2O4
SMILES
CC(C)(C)OC(=O)NCCC1=C(NC=C1)C(=O)O
InChI
InChI=1S/C12H18N2O4/c1-12(2,3)18-11(17)14-7-5-8-4-6-13-9(8)10(15)16/h4,6,13H,5,7H2,1-3H3,(H,14,17)(H,15,16)
InChIKey
AEIUFQIKUJPLDW-UHFFFAOYSA-N
Compound name
3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-pyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.12666 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.133936 159.5
[M+Na]+ 277.115878 164.9
[M-H]- 253.119384 159.1
[M+NH4]+ 272.160483 175.3
[M+K]+ 293.089818 163.1
[M+H-H2O]+ 237.123920 153.3
[M+HCOO]- 299.124861 178.1
[M+CH3COO]- 313.140511 190.6
[M+Na-2H]- 275.101326 161.1
[M]+ 254.12611142 159.7
[M]- 254.12720858 159.7
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.