CID 643494

Tert-butyl 1h-pyrrole-1-carboxylate

Structural Information

Molecular Formula
C9H13NO2
SMILES
CC(C)(C)OC(=O)N1C=CC=C1
InChI
InChI=1S/C9H13NO2/c1-9(2,3)12-8(11)10-6-4-5-7-10/h4-7H,1-3H3
InChIKey
IZPYBIJFRFWRPR-UHFFFAOYSA-N
Compound name
tert-butyl pyrrole-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

1143
Patents

167.09464 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.10192 136.7
[M+Na]+ 190.08386 144.7
[M-H]- 166.08736 139.3
[M+NH4]+ 185.12846 158.0
[M+K]+ 206.05780 144.4
[M+H-H2O]+ 150.09190 131.1
[M+HCOO]- 212.09284 158.9
[M+CH3COO]- 226.10849 176.3
[M+Na-2H]- 188.06931 142.1
[M]+ 167.09409 138.7
[M]- 167.09519 138.7
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