CID 165992752

Methyl 6-bromo-1-(prop-2-yn-1-yl)-1h-indole-4-carboxylate

Structural Information

Molecular Formula
C13H10BrNO2
SMILES
COC(=O)C1=C2C=CN(C2=CC(=C1)Br)CC#C
InChI
InChI=1S/C13H10BrNO2/c1-3-5-15-6-4-10-11(13(16)17-2)7-9(14)8-12(10)15/h1,4,6-8H,5H2,2H3
InChIKey
IOCBNZDRKHCDIH-UHFFFAOYSA-N
Compound name
methyl 6-bromo-1-prop-2-ynylindole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.9895 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.99678 156.9
[M+Na]+ 313.97872 172.9
[M-H]- 289.98222 160.2
[M+NH4]+ 309.02332 175.6
[M+K]+ 329.95266 159.4
[M+H-H2O]+ 273.98676 150.2
[M+HCOO]- 335.98770 174.6
[M+CH3COO]- 350.00335 204.1
[M+Na-2H]- 311.96417 160.9
[M]+ 290.98895 172.2
[M]- 290.99005 172.2
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

No patent data available for this compound.