CID 545437

117657-37-1

Structural Information

Molecular Formula
C9H12BrNO2
SMILES
CC(C)(C)OC(=O)N1C=CC=C1Br
InChI
InChI=1S/C9H12BrNO2/c1-9(2,3)13-8(12)11-6-4-5-7(11)10/h4-6H,1-3H3
InChIKey
HMQSOVFFDHSOMX-UHFFFAOYSA-N
Compound name
tert-butyl 2-bromopyrrole-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

245.00514 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.012416 148.4
[M+Na]+ 267.994358 160.7
[M-H]- 243.997864 154.0
[M+NH4]+ 263.038963 170.5
[M+K]+ 283.968298 151.0
[M+H-H2O]+ 228.002400 148.8
[M+HCOO]- 290.003341 168.2
[M+CH3COO]- 304.018991 187.7
[M+Na-2H]- 265.979806 154.1
[M]+ 245.00459142 169.1
[M]- 245.00568858 169.1
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