CID 419181

151648-42-9

Structural Information

Molecular Formula
C20H24N6O4
SMILES
CC1(N=C(N=C(N1C2=CC(=CC=C2)OCCCOC3=CC=CC(=C3)[N+](=O)[O-])N)N)C
InChI
InChI=1S/C20H24N6O4/c1-20(2)24-18(21)23-19(22)25(20)14-6-3-8-16(12-14)29-10-5-11-30-17-9-4-7-15(13-17)26(27)28/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H4,21,22,23,24)
InChIKey
RWKJNXZSLJHMOW-UHFFFAOYSA-N
Compound name
6,6-dimethyl-1-[3-[3-(3-nitrophenoxy)propoxy]phenyl]-1,3,5-triazine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

412.1859 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.19318 196.0
[M+Na]+ 435.17512 201.2
[M-H]- 411.17862 201.3
[M+NH4]+ 430.21972 202.0
[M+K]+ 451.14906 192.4
[M+H-H2O]+ 395.18316 188.4
[M+HCOO]- 457.18410 216.0
[M+CH3COO]- 471.19975 224.1
[M+Na-2H]- 433.16057 202.2
[M]+ 412.18535 194.7
[M]- 412.18645 194.7
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.