CID 14616863

127956-25-6

Structural Information

Molecular Formula
C14H16BrNO2
SMILES
CC(C)(C)OC(=O)N1C=CC2=C1C=C(C=C2)CBr
InChI
InChI=1S/C14H16BrNO2/c1-14(2,3)18-13(17)16-7-6-11-5-4-10(9-15)8-12(11)16/h4-8H,9H2,1-3H3
InChIKey
PFUSKZCXUUIMNV-UHFFFAOYSA-N
Compound name
tert-butyl 6-(bromomethyl)indole-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.03644 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.04372 166.4
[M+Na]+ 332.02566 179.3
[M-H]- 308.02916 173.0
[M+NH4]+ 327.07026 187.2
[M+K]+ 347.99960 168.3
[M+H-H2O]+ 292.03370 166.4
[M+HCOO]- 354.03464 185.7
[M+CH3COO]- 368.05029 200.0
[M+Na-2H]- 330.01111 172.4
[M]+ 309.03589 189.4
[M]- 309.03699 189.4
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.