CID 388707

Nsc683766

Structural Information

Molecular Formula
C24H24BrNO4
SMILES
C1C2CC3CC1CC(C2)(C3)OC(=O)C4=CC=C(C=C4)NCC5=C(C(=O)C=CC5=O)Br
InChI
InChI=1S/C24H24BrNO4/c25-22-19(20(27)5-6-21(22)28)13-26-18-3-1-17(2-4-18)23(29)30-24-10-14-7-15(11-24)9-16(8-14)12-24/h1-6,14-16,26H,7-13H2
InChIKey
HBNOWTYBRHQJFH-UHFFFAOYSA-N
Compound name
1-adamantyl 4-[(2-bromo-3,6-dioxocyclohexa-1,4-dien-1-yl)methylamino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

469.08887 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.09615 199.9
[M+Na]+ 492.07809 202.4
[M-H]- 468.08159 202.5
[M+NH4]+ 487.12269 217.1
[M+K]+ 508.05203 192.5
[M+H-H2O]+ 452.08613 196.0
[M+HCOO]- 514.08707 203.4
[M+CH3COO]- 528.10272 206.5
[M+Na-2H]- 490.06354 206.3
[M]+ 469.08832 217.5
[M]- 469.08942 217.5
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