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

22
Patents

245.00514 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.01242 148.4
[M+Na]+ 267.99436 160.7
[M-H]- 243.99786 154.0
[M+NH4]+ 263.03896 170.5
[M+K]+ 283.96830 151.0
[M+H-H2O]+ 228.00240 148.8
[M+HCOO]- 290.00334 168.2
[M+CH3COO]- 304.01899 187.7
[M+Na-2H]- 265.97981 154.1
[M]+ 245.00459 169.1
[M]- 245.00569 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