CID 57955231

Tert-butyl (4-bromo-2-cyano-1h-pyrrol-1-yl)carbamate

Structural Information

Molecular Formula
C10H12BrN3O2
SMILES
CC(C)(C)OC(=O)NN1C=C(C=C1C#N)Br
InChI
InChI=1S/C10H12BrN3O2/c1-10(2,3)16-9(15)13-14-6-7(11)4-8(14)5-12/h4,6H,1-3H3,(H,13,15)
InChIKey
SIUZUFSQLYFQRR-UHFFFAOYSA-N
Compound name
tert-butyl N-(4-bromo-2-cyanopyrrol-1-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

285.0113 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.01858 156.1
[M+Na]+ 308.00052 168.8
[M-H]- 284.00402 159.5
[M+NH4]+ 303.04512 173.8
[M+K]+ 323.97446 158.4
[M+H-H2O]+ 268.00856 147.9
[M+HCOO]- 330.00950 174.9
[M+CH3COO]- 344.02515 207.6
[M+Na-2H]- 305.98597 160.4
[M]+ 285.01075 169.2
[M]- 285.01185 169.2
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