CID 11171190

Tert-butyl 1h-pyrrole-3-carboxylate

Structural Information

Molecular Formula
C9H13NO2
SMILES
CC(C)(C)OC(=O)C1=CNC=C1
InChI
InChI=1S/C9H13NO2/c1-9(2,3)12-8(11)7-4-5-10-6-7/h4-6,10H,1-3H3
InChIKey
GSQXBOPBINCMTF-UHFFFAOYSA-N
Compound name
tert-butyl 1H-pyrrole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

159
Patents

167.09464 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.10192 137.4
[M+Na]+ 190.08386 144.8
[M-H]- 166.08736 138.5
[M+NH4]+ 185.12846 157.8
[M+K]+ 206.05780 143.5
[M+H-H2O]+ 150.09190 131.9
[M+HCOO]- 212.09284 158.0
[M+CH3COO]- 226.10849 174.3
[M+Na-2H]- 188.06931 142.2
[M]+ 167.09409 137.5
[M]- 167.09519 137.5
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