CID 462468

1-[3-(1-adamantyloxymethyl)phenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine

Structural Information

Molecular Formula
C22H31N5O
SMILES
CC1(N=C(N=C(N1C2=CC=CC(=C2)COC34CC5CC(C3)CC(C5)C4)N)N)C
InChI
InChI=1S/C22H31N5O/c1-21(2)26-19(23)25-20(24)27(21)18-5-3-4-14(9-18)13-28-22-10-15-6-16(11-22)8-17(7-15)12-22/h3-5,9,15-17H,6-8,10-13H2,1-2H3,(H4,23,24,25,26)
InChIKey
SAIKCDYQWOGSSP-UHFFFAOYSA-N
Compound name
1-[3-(1-adamantyloxymethyl)phenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

381.25287 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.26015 190.8
[M+Na]+ 404.24209 193.5
[M-H]- 380.24559 187.1
[M+NH4]+ 399.28669 206.3
[M+K]+ 420.21603 188.1
[M+H-H2O]+ 364.25013 177.6
[M+HCOO]- 426.25107 193.1
[M+CH3COO]- 440.26672 195.3
[M+Na-2H]- 402.22754 198.6
[M]+ 381.25232 189.0
[M]- 381.25342 189.0
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.