CID 394865

Nsc698954

Structural Information

Molecular Formula
C23H32ClN5
SMILES
C1C2CC3CC1CC(C2)(C3)NC4=NC(=NC(=N4)Cl)NC56CC7CC(C5)CC(C7)C6
InChI
InChI=1S/C23H32ClN5/c24-19-25-20(28-22-7-13-1-14(8-22)3-15(2-13)9-22)27-21(26-19)29-23-10-16-4-17(11-23)6-18(5-16)12-23/h13-18H,1-12H2,(H2,25,26,27,28,29)
InChIKey
REODSSILSGZFFM-UHFFFAOYSA-N
Compound name
2-N,4-N-bis(1-adamantyl)-6-chloro-1,3,5-triazine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.23462 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.24190 167.0
[M+Na]+ 436.22384 161.0
[M-H]- 412.22734 155.3
[M+NH4]+ 431.26844 182.6
[M+K]+ 452.19778 155.0
[M+H-H2O]+ 396.23188 148.5
[M+HCOO]- 458.23282 152.4
[M+CH3COO]- 472.24847 166.3
[M+Na-2H]- 434.20929 176.9
[M]+ 413.23407 163.6
[M]- 413.23517 163.6
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.