CID 117854788

1649454-39-6

Structural Information

Molecular Formula
C9H11BrN2
SMILES
CC1(CNC2=C1N=C(C=C2)Br)C
InChI
InChI=1S/C9H11BrN2/c1-9(2)5-11-6-3-4-7(10)12-8(6)9/h3-4,11H,5H2,1-2H3
InChIKey
JJGDOZPJNOKMLY-UHFFFAOYSA-N
Compound name
5-bromo-3,3-dimethyl-1,2-dihydropyrrolo[3,2-b]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

226.01056 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.017836 141.4
[M+Na]+ 248.999778 154.9
[M-H]- 225.003284 145.4
[M+NH4]+ 244.044383 165.3
[M+K]+ 264.973718 143.2
[M+H-H2O]+ 209.007820 142.1
[M+HCOO]- 271.008761 159.2
[M+CH3COO]- 285.024411 156.5
[M+Na-2H]- 246.985226 149.4
[M]+ 226.01001142 158.7
[M]- 226.01110858 158.7
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