CID 2735636

4-(boc-amino)-1-methyl-1h-pyrrole-2-carboxylic acid

Structural Information

Molecular Formula
C11H16N2O4
SMILES
CC(C)(C)OC(=O)NC1=CN(C(=C1)C(=O)O)C
InChI
InChI=1S/C11H16N2O4/c1-11(2,3)17-10(16)12-7-5-8(9(14)15)13(4)6-7/h5-6H,1-4H3,(H,12,16)(H,14,15)
InChIKey
GOLAEMFBWAIGRX-UHFFFAOYSA-N
Compound name
1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

309
Patents

240.11101 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.11829 153.6
[M+Na]+ 263.10023 160.9
[M-H]- 239.10373 155.3
[M+NH4]+ 258.14483 171.1
[M+K]+ 279.07417 160.2
[M+H-H2O]+ 223.10827 147.9
[M+HCOO]- 285.10921 174.2
[M+CH3COO]- 299.12486 191.3
[M+Na-2H]- 261.08568 155.7
[M]+ 240.11046 155.9
[M]- 240.11156 155.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe