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]+ 437.137706 188.8
[M+Na]+ 459.119648 185.5
[M-H]- 435.123154 184.4
[M+NH4]+ 454.164253 202.8
[M+K]+ 475.093588 181.4
[M+H-H2O]+ 419.127690 186.9
[M+HCOO]- 481.128631 189.2
[M+CH3COO]- 495.144281 226.7
[M+Na-2H]- 457.105096 202.3
[M]+ 436.12988142 192.4
[M]- 436.13097858 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.