CID 16073793

1-[3-(2-adamantylmethoxy)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)OCC3C4CC5CC(C4)CC3C5)N)N)C
InChI
InChI=1S/C22H31N5O/c1-22(2)26-20(23)25-21(24)27(22)17-4-3-5-18(11-17)28-12-19-15-7-13-6-14(9-15)10-16(19)8-13/h3-5,11,13-16,19H,6-10,12H2,1-2H3,(H4,23,24,25,26)
InChIKey
WDDACILRSNUBDA-UHFFFAOYSA-N
Compound name
1-[3-(2-adamantylmethoxy)phenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.25287 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.26015 192.3
[M+Na]+ 404.24209 194.4
[M-H]- 380.24559 188.6
[M+NH4]+ 399.28669 206.0
[M+K]+ 420.21603 189.0
[M+H-H2O]+ 364.25013 179.9
[M+HCOO]- 426.25107 194.5
[M+CH3COO]- 440.26672 196.6
[M+Na-2H]- 402.22754 198.5
[M]+ 381.25232 190.4
[M]- 381.25342 190.4
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.