CID 5184800

573965-48-7

Structural Information

Molecular Formula
C20H24N2O7S
SMILES
CS(=O)(=O)C1=C(C=C(C=C1)C(=O)OCC(=O)NC23CC4CC(C2)CC(C4)C3)[N+](=O)[O-]
InChI
InChI=1S/C20H24N2O7S/c1-30(27,28)17-3-2-15(7-16(17)22(25)26)19(24)29-11-18(23)21-20-8-12-4-13(9-20)6-14(5-12)10-20/h2-3,7,12-14H,4-6,8-11H2,1H3,(H,21,23)
InChIKey
BTXTVUJWNPMQBT-UHFFFAOYSA-N
Compound name
[2-(1-adamantylamino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

436.13043 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.13771 188.8
[M+Na]+ 459.11965 185.5
[M-H]- 435.12315 184.4
[M+NH4]+ 454.16425 202.8
[M+K]+ 475.09359 181.4
[M+H-H2O]+ 419.12769 186.9
[M+HCOO]- 481.12863 189.2
[M+CH3COO]- 495.14428 226.7
[M+Na-2H]- 457.10510 202.3
[M]+ 436.12988 192.4
[M]- 436.13098 192.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.