CID 419053

Nsc109836

Structural Information

Molecular Formula
C18H20N6O3
SMILES
CC1(N=C(N=C(N1C2=CC(=CC=C2)OCC3=CC(=CC=C3)[N+](=O)[O-])N)N)C
InChI
InChI=1S/C18H20N6O3/c1-18(2)22-16(19)21-17(20)23(18)13-6-4-8-15(10-13)27-11-12-5-3-7-14(9-12)24(25)26/h3-10H,11H2,1-2H3,(H4,19,20,21,22)
InChIKey
BTWFUYJHQBHKNS-UHFFFAOYSA-N
Compound name
6,6-dimethyl-1-[3-[(3-nitrophenyl)methoxy]phenyl]-1,3,5-triazine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

368.1597 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.16698 184.9
[M+Na]+ 391.14892 191.5
[M-H]- 367.15242 190.6
[M+NH4]+ 386.19352 192.9
[M+K]+ 407.12286 182.3
[M+H-H2O]+ 351.15696 178.0
[M+HCOO]- 413.15790 205.6
[M+CH3COO]- 427.17355 216.1
[M+Na-2H]- 389.13437 191.8
[M]+ 368.15915 181.8
[M]- 368.16025 181.8
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

patents stripe