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

21
Patents

226.01056 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.01784 141.4
[M+Na]+ 248.99978 154.9
[M-H]- 225.00328 145.4
[M+NH4]+ 244.04438 165.3
[M+K]+ 264.97372 143.2
[M+H-H2O]+ 209.00782 142.1
[M+HCOO]- 271.00876 159.2
[M+CH3COO]- 285.02441 156.5
[M+Na-2H]- 246.98523 149.4
[M]+ 226.01001 158.7
[M]- 226.01111 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