CID 54593899

5-bromo-3,3-diethyl-2,3-dihydro-1h-indole hydrochloride

Structural Information

Molecular Formula
C12H16BrN
SMILES
CCC1(CNC2=C1C=C(C=C2)Br)CC
InChI
InChI=1S/C12H16BrN/c1-3-12(4-2)8-14-11-6-5-9(13)7-10(11)12/h5-7,14H,3-4,8H2,1-2H3
InChIKey
RXBBBHXRRJUSOV-UHFFFAOYSA-N
Compound name
5-bromo-3,3-diethyl-1,2-dihydroindole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

253.04662 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.05390 152.5
[M+Na]+ 276.03584 164.6
[M-H]- 252.03934 157.3
[M+NH4]+ 271.08044 176.5
[M+K]+ 292.00978 152.2
[M+H-H2O]+ 236.04388 153.4
[M+HCOO]- 298.04482 170.4
[M+CH3COO]- 312.06047 189.9
[M+Na-2H]- 274.02129 158.7
[M]+ 253.04607 170.1
[M]- 253.04717 170.1
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