CID 370724

Nsc644223

Structural Information

Molecular Formula
C23H25ClN7O2
SMILES
CC(=O)[N+]1=C(OC(=N1)C2=NC(=NC(=N2)NC3C4CC5CC(C4)CC3C5)N)C6=CC=C(C=C6)Cl
InChI
InChI=1S/C23H25ClN7O2/c1-11(32)31-21(14-2-4-17(24)5-3-14)33-20(30-31)19-27-22(25)29-23(28-19)26-18-15-7-12-6-13(9-15)10-16(18)8-12/h2-5,12-13,15-16,18H,6-10H2,1H3,(H3,25,26,27,28,29)/q+1
InChIKey
QFKCIUNGJLVNHM-UHFFFAOYSA-N
Compound name
1-[5-[4-(2-adamantylamino)-6-amino-1,3,5-triazin-2-yl]-2-(4-chlorophenyl)-1,3,4-oxadiazol-3-ium-3-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.1758 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.18308 197.9
[M+Na]+ 489.16502 200.7
[M-H]- 465.16852 197.1
[M+NH4]+ 484.20962 204.5
[M+K]+ 505.13896 191.0
[M+H-H2O]+ 449.17306 188.0
[M+HCOO]- 511.17400 195.6
[M+CH3COO]- 525.18965 201.7
[M+Na-2H]- 487.15047 205.2
[M]+ 466.17525 200.0
[M]- 466.17635 200.0
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.