CID 137891300

2237235-37-7

Structural Information

Molecular Formula
C14H14BrF2NO2
SMILES
CC(C)(C)OC(=O)N1C=C(C2=C1C=C(C=C2)Br)C(F)F
InChI
InChI=1S/C14H14BrF2NO2/c1-14(2,3)20-13(19)18-7-10(12(16)17)9-5-4-8(15)6-11(9)18/h4-7,12H,1-3H3
InChIKey
DXVCCTJXMNLPCC-UHFFFAOYSA-N
Compound name
tert-butyl 6-bromo-3-(difluoromethyl)indole-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.0176 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.02488 173.6
[M+Na]+ 368.00682 187.0
[M-H]- 344.01032 177.9
[M+NH4]+ 363.05142 192.9
[M+K]+ 383.98076 175.6
[M+H-H2O]+ 328.01486 172.0
[M+HCOO]- 390.01580 189.9
[M+CH3COO]- 404.03145 207.0
[M+Na-2H]- 365.99227 176.5
[M]+ 345.01705 194.1
[M]- 345.01815 194.1
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

No patent data available for this compound.