CID 384964

Nsc675794

Structural Information

Molecular Formula
C23H21N3O5S
SMILES
C1C2CC3CC1CC(C2)(C3)C4=CSC(=N4)NC(=O)C5=CC6=C(C=CC(=C6)[N+](=O)[O-])OC5=O
InChI
InChI=1S/C23H21N3O5S/c27-20(17-7-15-6-16(26(29)30)1-2-18(15)31-21(17)28)25-22-24-19(11-32-22)23-8-12-3-13(9-23)5-14(4-12)10-23/h1-2,6-7,11-14H,3-5,8-10H2,(H,24,25,27)
InChIKey
RNMNVICFUYUJKU-UHFFFAOYSA-N
Compound name
N-[4-(1-adamantyl)-1,3-thiazol-2-yl]-6-nitro-2-oxochromene-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

451.12018 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.12746 181.2
[M+Na]+ 474.10940 181.3
[M-H]- 450.11290 182.2
[M+NH4]+ 469.15400 195.0
[M+K]+ 490.08334 175.9
[M+H-H2O]+ 434.11744 176.3
[M+HCOO]- 496.11838 184.1
[M+CH3COO]- 510.13403 231.5
[M+Na-2H]- 472.09485 194.0
[M]+ 451.11963 185.5
[M]- 451.12073 185.5
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

No patent data available for this compound.