CID 53217221

1024677-85-7

Structural Information

Molecular Formula
C19H25BBrNO4
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN(C3=C2C=C(C=C3)Br)C(=O)OC(C)(C)C
InChI
InChI=1S/C19H25BBrNO4/c1-17(2,3)24-16(23)22-11-14(13-10-12(21)8-9-15(13)22)20-25-18(4,5)19(6,7)26-20/h8-11H,1-7H3
InChIKey
ZMQSMCBTNUUULC-UHFFFAOYSA-N
Compound name
tert-butyl 5-bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

421.106 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.11328 188.9
[M+Na]+ 444.09522 202.6
[M-H]- 420.09872 200.3
[M+NH4]+ 439.13982 208.7
[M+K]+ 460.06916 194.7
[M+H-H2O]+ 404.10326 191.5
[M+HCOO]- 466.10420 204.5
[M+CH3COO]- 480.11985 219.9
[M+Na-2H]- 442.08067 192.9
[M]+ 421.10545 215.5
[M]- 421.10655 215.5
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